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Journal of Molecular Structure
Journal Prestige (SJR): 0.409  Citation Impact (citeScore): 2 Number of Followers: 6  Hybrid journal (It can contain Open Access articles)ISSN (Print) 0022-2860 - ISSN (Online) 0022-2860 Published by Elsevier  [2906 journals]
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- A novel reversible oxazole-based NIR fluorescent probe for Cu2+ and S2−
ions detection-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Huihui Mei, Chen Yang, Xiaoyan Yang, Zhuo Huang, Pengfei Cheng, Kuoxi Xu
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- Nanoarchitectonics of GO/PANI/CoFe2O4 (Graphene Oxide/polyaniline/Cobalt
Ferrite) based hybrid composite and its use in fabricating symmetric
supercapacitor devices-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sanjeev Verma, Tapas Das, Vikas Kumar Pandey, Bhawna Verma
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- Structure and non-covalent interactions of
(E,Z)3-benzoyl-1,5-bis(4-ethoxyphenyl)formazan: A crystallographic and
DFT/TD-DFT study-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Rajeena C K, Sumayya P C, Shalina Begum T, Muraleedharan K
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- Green and efficient synthesis of carbon quantum dots from cordia myxa L.
and their application in photocatalytic degradation of organic dyes-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Morvarid Najjar, Mohammad Ali Nasseri, Ali Allahresani, Majid Darroudi
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- Ultrasonic-assisted synthesis of amantadine derivatives-in vitro urease
and α-glucosidase inhibitory activities, mechanistic, and computational
studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Mohsin Raza, Hina Siddiqui, Majid Khan, Saeed Ullah, Fazila Rizvi, Raheel Ahmad, Ioannis P Gerothanassis, Atia-tul Wahab, M. Iqbal Choudhary
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- Synthesis, anti-inflammatory properties, molecular modelling and potential
COX-2, TNF-α, PGE2 and IL1β inhibitors of pyrazole-based scaffolds-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Aladdin M. Srour, Hoda H. Fahmy, Mai A. Khater, Eman S. Zarie, Sherif S. Mohamed, Mohamed F. Abdelhameed
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- Synthesis, spectral characterization, DFT-computational analyses on Novel
4-nitrobenzenaminium benzenesulfonate (4NBASA) crystal-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): J. Irshad Ahamed, K. Narendran, V. Revathi Ambika, R. Priya, P. Kamalarajan, T. Sundareswaran, B. Gunasekaran, S. Jayalakshmi
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- Synthesis and characterization of a series of cobalt complexes:
Investigation of their efficacy as sensitizers in dye-sensitized solar
cell applications-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Vindhya Hegde, C.O. Sreekala, Naveen V. Kulkarni, Dineshchakravarthy Senthurpandi, Jomon Mathew
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- Glycopyrronium bromide regulates cigarette smoke-induced epithelial
mesenchymal transition by mediating ACh production-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Hui-juan Shen, Jun-xia Jiang, Hong-yi Yao, Hai-yun Zhou, Qiang-min Xie, Hai-bin Dai, Xi-le Zhou
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- Synthesis, Biological Activities, Antioxidant Properties, and Molecular
Docking Studies of Novel Bis-Schiff Base Podands as Responsive
Chemosensors for Anions-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Gönül Yapar, Neslihan Demir, Aşkın Kiraz, Gözde Yalçın Özkat, Mustafa Yıldız
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- Crystal structure, TCPTP inhibition and cytotoxicity of the cobalt(II)
complex with the
4‐{[3‐(pyridine‐2‐yl)‐1H‐pyrazol‐1‐yl]methyl}‐benzoic
acid ligand-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Huijuan Jia, Mengyuan Niu, Rui Sun, Ai Wang, Yan-Bo Wu, Liping Lu, Miaoli Zhu, Sisi Feng, Caixia Yuan
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- Wang resin catalyzed sonochemical synthesis of
dihydropyrano[2,3-c]pyrazole derivatives and their interactions with SIRT1
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sarika Kondabanthini, Naresh Kumar Katari, Malempati Srimannarayana, Rambabu Gundla, Ravikumar Kapavarapu, Manojit Pal
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- Identifying the meta, para and ortho isomers in
octa(aminophenyl)silsesquioxane (OAPS) from joint experimental
characterizations and theoretical predictions of the IR and NMR spectra-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Saman Salimi, Farzaneh Radmanesh, Nieck Benes, Monika Pilz, David Brown, Sylvie Neyertz
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- Synthesis and DFT conformational analysis of trimethyl-functionalized
[2.2]metacyclophanes and their Lewis-acid assisted reactions-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Md. Monarul Islam, Chuan-Zeng Wang, Bigyan Sharma, Shofiur Rahman, Paris E. Georghiou, Abdullah Alodhayb, Taisuke Matsumoto, Junji Tanaka, Takehiko Yamato
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- In-silico reverse docking and in-vitro studies identified curcumin,
18α-glycyrrhetinic acid, rosmarinic acid, and quercetin as inhibitors of
α-glucosidase and pancreatic α-amylase and lipid accumulation in HepG2
cells, important type 2 diabetes targets-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Kadima Samuel Tshiyoyo, Megan Jean Bester, June C. Serem, Zeno Apostolides
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- New Cu(II)-based three dimensional supramolecular coordination polymer as
photocatalyst for the degradation of methylene blue-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Jun-Cheng Jin, Ke-Yao Wang, Mohd Afzal, Abdullah Alarifi, Suresh W. Gosavi, Ratna Chauhan, Lot Botha, Wen-Gui Chang
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- Thiazole derivatives in medicinal chemistry: Recent advancements in
synthetic strategies, structure activity relationship and pharmacological
outcomes-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Atamjit Singh, Danish Malhotra, Karanvir Singh, Renu Chadha, Preet Mohinder Singh Bedi
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- Development of bromo- and fluoro-based α, β-unsaturated ketones as
highly potent MAO-B inhibitors for the treatment of Parkinson's disease-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Mohamed A. Abdelgawad, Jong Min Oh, Della G.T. Parambi, Sunil Kumar, Arafa Musa, Mohammed M. Ghoneim, A.A. Nayl, Ahmed H. El-Ghorab, Iqrar Ahmad, Harun Patel, Hoon Kim, Bijo Mathew
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- Pd catalyzed synthesis of 4‐aryl 1,8‐naphthalimide dyes: Determining
photophysical parameters and antimicrobial properties-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Gülşah Türkmen
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- Preparation and luminescence properties of Ca2+-doped LaVO4:Dy3+ phosphors
-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Chuanli Fang, Dongni Wu, Jing Xie, Yang Li, Yaya Lou, Yuanmao Pu
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- Design, synthesis, AChE/BChE inhibitory activity, and molecular docking of
spiro[chromeno[4,3-b]thieno[3,2-e]pyridine]-7-amine tacrine hybrids-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Yuri G. Kappenberg, Pablo A. Nogara, Felipe S. Stefanello, Luís Henrique Moretto, Patrícia M. Santos, João.B.T. Rocha, Nilo Zanatta, Marcos.A.P. Martins, Helio G. Bonacorso
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- Investigation of optical, TD-DFT calculation and electrical conductivity
in semiconducting [(CH3)NH3]2ZnBr4-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sawssan Jaballi, Abderrazek Oueslati, Houcine Ghalla, Sabine Foro, Wolfgang Donner, Anouar Njeh
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- β-cyclodextrin inclusion complex containing essential oil from wampee
[Clausena lansium (Lour.) Skeels] fruit pericarp: Synthesis,
characterization, and evaluation of antioxidant activity-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Xiaomin Luo, Lixia Zeng, Qiao Li, Zhong Wang, Fansheng Kong, Yongguang Bi
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- In vitro DNA interaction, topoisomerase I/II Inhibition and cytotoxic
properties of polymeric copper(II) complex bridged with perchlorate ion
containing N4-type schiff base ligand-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Cansu Gökçe Topkaya, Tolga Göktürk, Tuncer Hökelek, Esin Sakalli Çetin, Sultan Kincal, Ramazan Güp
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- Development, synthesis, computational and in silico investigations of
Pd(II)-catalyzed aryl fluorinated and hydroxylated sulfonamides-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Harjinder Singh, Vaneet Saini
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- Novel pyrazole-oxadiazole hybrids possessing methanesulphonyl
pharmacophore with good gastric safety profile: Design, synthesis,
cyclooxygenase inhibition, anti-inflammatory activity and
histopathological studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Khaled R.A. Abdellatif, Eman K.A. Abdelall, Phoebe F. Lamie, Madlen B. Labib, Marwa M. Abdelhakeem, Maha M. Abdel-Fattah, El-Shaymaa El-Nahaas
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- Synthesis, crystal structure and ATR-FTIR, FT-Raman and UV–Vis
spectroscopic analysis of dihydrochalcone
(3R)-3-(4-chlorophenyl)-3-hydroxy-1-(2-hydroxyphenyl)propan-1-one-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Mairton C. Romeu, Paulo T.C. Freire, Alejandro P. Ayala, Antônio C.H. Barreto, Larissa S. Oliveira, Mateus R. de Oliveira, Paulo N. Bandeira, Hélcio S. dos Santos, Alexandre M.R. Teixeira, Daniel L.M. Vasconcelos
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- Isolation, characterization, molecular electronic structure investigation,
and in-silico modeling of the anti-inflammatory potency of
trihydroxystilbene-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Hitler Louis, Gideon E. Mathias, Tomsmith O. Unimuke, Wilfred Emori, Liu Ling, Aniekan E. Owen, Adedapo S. Adeyinka, Tabe N. Ntui, Chun-Ru Cheng
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- Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F,
Cl; Y = O, S)-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Mahmoud A.A. Ibrahim, Rehab R.A. Saeed, Mohammed N.I. Shehata, Esraa E.B. Mohamed, Mahmoud E.S. Soliman, Jabir H. Al-Fahemi, H.R. Abd El-Mageed, Muhammad Naeem Ahmed, Ahmed M. Shawky, Nayra A.M. Moussa
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- Corrigendum to ‘Enhanced the photocatalytic degradation of titanium
dioxide nanoparticles synthesized by different plant extracts for
wastewater treatment’ [Journal of Molecular Structure, 1250, (2022)
131912]-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sahar A. Mousa, Ahmed Esmail Shalan, H.H. Hassan, A.A. Ebnalwaled, S.A. Khairy
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- Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular
docking and molecular dynamic simulation studies of
(E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine
derivatives-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): L. Athishu Anthony, D. Rajaraman, G. Sundararajan, M. Suresh, P. Nethaji, R. Jaganathan, Kumaradhas Poomani
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- Phenyliodine(III) diacetate-mediated dearomatization of
2-(2-hydroxyaryl)benzoxazoles and 2-(2-hydroxyaryl)benzothiazoles: Regio-
and stereoselective synthesis of tetramethoxycyclohexenones and
bicyclo[2.2.2]octenones-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Geeta Yadav, Sunil Kumar, Devinder Kumar, Ramesh Kataria, Christophe Laroche, Sean M. Kerwin
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- Synthesis of tetracarboxy phthalocyanines modified TiO2 nanocomposite
photocatalysts and investigation of photocatalytic decomposition of
organic pollutant methylene blue under visible light-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Arif Hışır, Gülnur Keser Karaoğlan, Oğuzhan Avcıata
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- Ab-initio simulation of the interaction of gold nanoclusters with glycine
-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Ashok Singh Bahota, Keshav Kumar Singh, Rajesh Kumar, Poonam Tandon
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- Benzothiazole-Isatin Hybrids: Synthesis, Characterization, Computational
and Cytotoxic Activity Studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): P.V. Navaneethgowda, Yadav D. Bodke, B Manjunatha, K.M. Mussuvir Pasha
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- Structural characterization and computational investigations of three
fluorine-containing ligands with a terphenyl core-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Ioan-Andrei Dascalu, Dragos-Lucian Isac, Sergiu Shova, Mihaela Balan-Porcarasu, Narcisa-Laura Marangoci, Mariana Pinteala, Christoph Janiak
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- NMR and vibrational spectroscopic studies on the structure and
self-assembly of Two de novo dipeptides in methanol-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Leena Majumder, Kaushik Bera, Krishnendu Khamaru, Uttam Pal, Nakul C. Maiti, Biswadip Banerji
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- Corrigendum to ‘Computational analysis of aspirin’ [Journal of
Molecular Structure 1251 (2022) 131975]-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Larisa E. Alkhimova, Maria G. Babashkina, Damir A. Safin
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- Benzothiazole-tethered 1,2,3-triazoles: Synthesis, antimicrobial,
antioxidant, and molecular docking studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Tamer El Malah, Mohamed I. Hegab, Hassan M. Awad, Mohamad T. Abdelrahman, Farouk M.E. Abdel-Megeid, Ahmed H. Shamroukh, Randa E. Abdel Mageid, Hany F. Nour
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- Chemoselective electrocatalytic hydroboration of alkynes with
pinacolborane-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Hui Qiu, Kang Lv, Haoqi Qu, Xuguang Zhang, Taoyue Yuan, Weiwei Yao, Fei Xue, Mengtao Ma
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- Indolyl-4H-chromenes: Multicomponent one-pot green synthesis, in vitro and
in silico, anticancer and antioxidant studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Parthiban Anaikutti, Mangalaraj Selvaraj, J. Prabhakaran, T. Pooventhiran, Thayalaraj Christopher Jeyakumar, Renjith Thomas, Parameshwar Makam
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- Synthesis, Cytotoxicity and Molecular Docking Studies of Chalcone
Incorporated 1,2,3-Triazol-1,3,5-Triazin-Quinazoline as Anti-Cancer Agents
-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sujana Oggu, Bala Divya Mallavarapu, Pradeep Natarajan, Srimannarayana Malempati, Rambabu Gundla
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- Coordination preferences of NNO and NNS Schiff base ligands with Co(III)
complexes: Synthesis, characterization and DFT calculation-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Darinka Darmanović, Dušanka Radanović, Mima Jevtović, Iztok Turel, Andrej Pevec, Miloš Milčić, Maja Gruden, Matija Zlatar, Nataša Đorđević, Katarina Anđelković, Božidar Čobeljić
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- Anionic dinitrosyl iron complexes – new nitric oxide donors with
selective toxicity to human glioblastoma cells-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Nataliya A. Sanina, Galina I. Kozub, Tat'yana A. Kondrat'eva, Denis V. Korchagin, Gennadii V. Shilov, Roman B. Morgunov, Nikolai S. Ovanesyan, Alexander V. Kulikov, Tat'yana S. Stupina, Alexey A. Terent'ev, Sergey M. Aldoshin
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- Aminotriazolate ionic liquids: Synthesis, characterization and application
as a probe for the detection of H2O2-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Zhang Zhang, Qiu-Hong Zhu, Shuang-Long Wang, Ling He, Dingguo Xu, Hong-Mei Jian, Yi-Hong Shen, Xiao-Hua Wang, Guo-Hong Tao
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- Vibrational study of acrylonitrile dimer and acrylonitrile-water
hydrogen-bonded complexes in solid neon supported by ab initio
calculations-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): P. Soulard, B. Tremblay
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- Synthesis and characterization of nonlinear optical metal organic frame
work – Cadmium di glycinate monohydrate-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): R.N. Anila, K.C. Bright
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- New volatile lithium complexes with methoxy-substituted beta-diketonates
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Vladislav V. Krisyuk, Samara Urkasym kyzy, Aleksandr S. Sukhikh, Asiya E. Turgambaeva
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- Synthesis and characterization of N-(2-aminophenyl)-
2-(5-methyl-1H-pyrazol-3-yl) acetamide (AMPA) and its use as a corrosion
inhibitor for C38 steel in 1 M HCl. Experimental and theoretical study-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): K. Azgaou, M. Damej, S. El Hajjaji, N. Kheira Sebbar, H. Elmsellem, B. El Ibrahimi, M. Benmessaoud
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- Synthesis of coumarin-thioether conjugates as potential anti-tubercular
agents: Their molecular docking and X-ray crystal studies-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Mahesh Akki, Dinesh S. Reddy, Kariyappa S. Katagi, Amit Kumar, Hirihalli C. Devarajegowda, Sunitha Kumari M, Vardhaman Babagond, Smita Mane, Shrinivas D Joshi
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- Hydrogen-bond acidity of silanols: A combined experimental and theoretical
study-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): J. Graton, F. Besseau, A. Goupille, J.-Y. Le Questel
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- Intermolecular interaction study of Ag-amino acid biomolecular complex
using vibrational spectroscopic techniques and density functional theory
method-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Neelam Chetry, T. Karlo, Th. Gomti Devi
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- The syntheses, structures and magnetic properties of coordination
clusters: {M20} (M = CoII, NiII) with a distorted hexahedral topology-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Si-Yao Zhang, Jia-Hui Yao, Fang-Xin Gao, Chen-Peng Fan, Hao Zhang, Jin-Jian Chen, Jing Tong, Qing-Fang Lin, Qiang Fang, En-Li Zhang
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- Synthesis, Judd-Ofelt analysis and energy transfer mechanism in
β-NaYGdF4: Eu3+ microphosphors-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): Sushri Sangita Nanda, Priyanka Nayak, S.K. Mandal, D. Jana, U.K. Goutam, S. Dash
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- Persistent prevalence of non-covalent interaction in pyrimidine containing
sulfonamide derivative: A quantum computational analysis-
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Abstract: Publication date: 15 October 2022Source: Journal of Molecular Structure, Volume 1266Author(s): T.N. Lohith, M.K. Hema, C.S. Karthik, S. Sandeep, L. Mallesha, Norah Salem Alsaiari, M.A. Sridhar, Khadijah M. Katubi, Khamael M. Abualnaja, N.K. Lokanath, P. Mallu, S.R. Kumaraswamy
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- Synthesis, physicochemical properties, theoretical and electrochemical
studies of tetraglycidyl methylenedianiline-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): O. Dagdag, R. Haldhar, Seong-Cheol Kim, Zaki. S Safi, Nuha Wazzan, Ahmed M Mkadmh, Avni Berisha, Elyor Berdimurodov, Shehdeh Jodeh, Esther E. Nwanna, Ekemini D. Akpan, Eno E. Ebenso
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- Synthesis, photophysical behavior in solution, aggregates, solid state and
computational study of new derivatives of
2,2′-bis(indolyl)methane-triphenylamine-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Edgard Fabián Blanco-Acuña, Héctor García-Ortega
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- Synthesis, spectral, structural features, electronic properties,
biological activities, computational, wave function properties, and
molecular docking studies of (E)-4-(((pentafluorophenyl) methylene)
amino)-N-(pyrimidin2-yl)benzenesulfonamide-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): S. Sowrirajan, N. Elangovan, G. Ajithkumar, A. Sirajunnisa, B.R. Venkatraman, Mohamed M. Ibrahim, Gaber A.M. Mersal, Renjith Thomas
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- Synthesis, molecular docking, anti-cancer activity, and in-silico ADME
analysis of novel spiroacenaphthylene pyrrolizidine derivatives-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Venkatachalam Vijayalakshmi, Narayanasamy Nivetha, Arumugam Thangamani
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- Design, Synthesis, Biological evaluation of
Isonicotinoyl-pyrazolyl-coumarin derivatives and computational study-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Sabrina Halit, Amina Benazzouz-Touami, Malika Makhloufi-Chebli, Souhila Terrachet Bouaziz, Karima Ighilahriz, Anthony Robert, Carine Machado-Rodrigues
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- Antiangiogenic potential of small polypeptide sequences: In vivo assays,
cytotoxicity, synthetic approaches and influence of C-terminal
carboxyamidation-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Lídia P.B. Cordeiro, Izabella E. de Carvalho, Brenda F.M. Castro, Lays F.N. Dourado, Carlos F.C.R. Guimarães, Ivana S. Lula, Silvia L. Fialho, Armando da Silva Cunha Júnior, Jarbas M. Resende, Elionai C. de L. Gomes
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- Zinc oxide nanoparticles coated with benzimidazole based ionic liquid
performing as an efficient CO2 capture: Experimental and Theoretical
studies-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Liliana Margarita García Rojas, Carlos Alberto Huerta-Aguilar, Maria Teresa Orta-Ledesma, Rodolfo Sosa-Echeverria, Pandiyan Thangarasu
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- Terahertz time-domain spectroscopy, imaging and density functional theory
based studies of 3, 4, 5 Trinitro 1 H Pyrazole-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Rajesh Koalla, Naveen Periketi, Chandan Ghorui, Shivanand Mangali, A.K. Chaudhary
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- Synthesis, in silico and investigation of anti-breast cancer activity of
new diphenyl urea derivatives: Experimental and computational study-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Muhammed Gömeç, Koray Sayin, Mustafa Özkaraca, Hüseyin Özden
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- Benzophenone and coumarin derivatives as 3-CLPro inhibitors: Targeting
cytokine storm through in silico and in vitro approaches-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Hira Noor Malik, Almas Jabeen, Sajda Ashraf, Zaheer Ul Haq, Uzma Salar, Arshia, Khalid Mohammed Khan
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- QSAR modelling, molecular docking studies and ADMET predictions of
polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α
MAPK-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Biljana Živadinović, Jelena Stamenović, Jelena Živadinović, Lazar Živadinović, Mihajlo Sokolović, Snežana S. Filipović, Dušan Sokolović, Aleksandar M. Veselinović
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- Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I),
Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in
silico approach as potential tools against SARS-CoV-2-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Ashraf A Aly, Elham M. Abdallah, Salwa A. Ahmed, Mai M. Rabee, El-Shimaa M.N. Abdelhafez
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- Molecular interaction of benzo-a-pyrene inhibits the catalytic activity of
catalase: Insights from biophysical and computational studies-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Atala B. Jena, Suvasmita Rath, Umakanta Subudhi, Jagneshwar Dandapat
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- Synthesis of water soluble symmetric and asymmetric pillar[5]arene
derivatives: Cytotoxicity, apoptosis and molecular docking studies-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Recep Liman, Ahmed Nuri Kursunlu, Mustafa Ozmen, Sevki Arslan, Dogukan Mutlu, Erman Salih Istifli, Yaser Acikbas
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- Synthesis, structural studies, Hirshfeld surface analysis, and molecular
docking studies of a thiophene-based Schiff base compound-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Sevgi Kansız, Mohammad Azam, Taşkın Basılı, Seher Meral, Feyzi Alkım Aktaş, Semanur Yeşilbağ, Kim Min, Ayşen Alaman Ağar, Necmi Dege
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- Synthesis of sulfonyl benzocyclononadienols
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Meng-Yang Chang, Kuan-Ting Chen
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- Synthesis, crystal structure and anti-tumour activity studies of 4-
Tertiarybutylcyclohexanonethiosemicarbazone-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Jisha George, V.S. Lekha, Rathika Nath G, Y. Sheena Mary, Jamelah S. Al-Otaibi, Rajesh K
-
- Structure and optical properties of new nitro-derivatives of
2-N-alkiloamino-picoline N-oxide isomers-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): J. Lorenc, A. Zając, J. Janczak, R. Lisiecki, J. Hanuza, K. Hermanowicz
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- nStructure and hydrogen-bond properties of N-alkyl-N-methyl-pyrrolidinium
bis(trifluoromethylsulfonyl)imide and ethanol: A combination of FTIR and
theoretical studies-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Yan-Zhen Zheng, Xin-Yu Tian, Yu-Cang Zhang
-
- Synthesis, antimicrobial evaluation, crystal structure, Hirschfeld surface
analysis and docking studies of
4-[2-(1-methyl-1H-imidazol-2-ylsulfanyl)-acetylamino]-benzenesulfonic acid
-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Mohammed H. Geesi, Yassine Riadi, Abdellah Kaiba, Elmutasim O. Ibnouf, El Hassane Anouar, Oussama Dehbi, Saïd Lazar, Philippe Guionneau
-
- Synthesis, crystal structures and luminescent properties of three layered
zinc complexes: Zn(1,10-phen) m I2 (m = 1, 2) and Zn2(1,10-phen)2C2O4Br2
(phen = phenanthroline)-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Yingling Zhong, Yuandong Wu, Dajiang Mei, Shaoguo Wen, Thomas Doert
-
- The investigation on first Co(III) pyridine-including half-salamo-like
complexes-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Xiu-Juan Han, Yuan-Ji Yan, Lin Dou, Yun-Dong Peng, Fei Huang, Wen-Kui Dong
-
- Far-red-emitting LaSrRO4:Mn4+ (R = Al and Ga) phosphor: Synthesis and
optical properties-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Bang Lan, Renping Cao, Ting Chen, Lan Li, Ru Liu, Xuehua Yi, Shuijing Nie, Jing Wang
-
- Bisquinoline analogs as corrosion inhibitors for carbon steel in acidic
electrolyte: Experimental, DFT, and molecular dynamics simulation
approaches-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): M. El Faydy, F. Benhiba, I. Warad, S. Saoiabi, Ahmed Alharbi, Ahmad A. Alluhaybi, B. Lakhrissi, M. Abdallah, A. Zarrouk
-
- Counteranion-driven self-assembly of di- and tetra-nuclear Zn(II)
single‐armed salamo‐type complexes-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Shi-Zhen Li, Yu-Xin Wei, Ying Huang, Wen-Kui Dong
-
- Experimental and theoretical investigation of hydrogen bonded
supramolecular assemblies through water molecules in a copper(II)-EGTA
complex-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Ruchi Gaur, Sourav Roy, Parashuram Kallem, Fawzi Banat
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- Spectroscopic, XRD, Hirshfeld surface and density functional theory (DFT)
studies of the non-covalent interactions in
2-hydroxy-3-iodo-5-nitroacetophenone-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Malose J. Mphahlele, Marole M. Maluleka, Terrinne P. Mokoena
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- Design, synthesis, docking study, and anticancer evaluation of novel
bis-thiazole derivatives linked to benzofuran or benzothiazole moieties as
PI3k inhibitors and apoptosis inducers-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Ibrahim Taha Radwan, Ahmed H.M. Elwahy, Ahmed F. Darweesh, Marwa Sharaky, Noha Bagato, Hanem Fathy Khater, Mostafa E. Salem
-
- Study of Congo Red removal from aqueous solution by using the deficient
perovskite SrTiO3-δ under solar light-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): S. Merrad, M. Abbas, R. Brahimi, M. Trari
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- Photocatalytic degradation of pesticide monocrotophos in water using
W-TiO2 in slurry and fixed bed recirculating reactor-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Abhishek Sraw, Taranjeet Kaur, Ina Thakur, Anoop Verma, Ravinder K. Wanchoo, Amrit Pal Toor
-
- Synthesis, characterization and molecular docking studies of phenoxyimine
based ligands: Cytotoxicity, hemolytic activity and antioxidant assessment
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Vinodkumar P. Sajjan, Lakkappa B. Anigol, Prabhuodeyara M. Gurubasavaraj, D. Kotresha, S.S. Pradhan, S. Venkatesh, Dhanashree Patil
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- Dihydropyrano quinoline derivatives functionalized nanoporous silica as
novel fluorescence sensor for Fe3+ in aqueous solutions(aq)-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Zahra Mousavi, Jahan B. Ghasemi, Ghodsi Mohammadi Ziarani, Majid Saidi, Alireza Badiei
-
- Copper(II) and Cadmium(II) triggered hydrogelation of a simple trimethoxy
terpyridine ligand-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Sourav Sutradhar, Dipankar Das, Biswa Nath Ghosh
-
- Synthesis, crystal structure, and a molecular modeling approach to
identify effective antiviral hydrazide derivative against the main
protease of SARS-CoV-2-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Shaaban K. Mohamed, Youness El Bakri, Dalia A. Abdul, Sajjad Ahmad, Mustafa R Albayati, Chin-Hung Lai, Joel T. Mague, Mahmoud S. Tolba
-
- Synthesis, molecular modeling, 3D-QSAR and biological evaluation studies
of new benzimidazole derivatives as potential MAO-A and MAO-B inhibitors-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Meryem Erol, Ismail Celik, Begüm Nurpelin Sağlık, Arzu Karayel, Marco Mellado, Jaime Mella
-
- Experimental and theoretical studies of novel Schiff base based on
diammino benzophenone with formyl chromone – BPAMC-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Antonyraj Innasiraj, Balamurugan Anandhi, Yakkobu Gnanadeepam, Niloy Das, Francisxavier Paularokiadoss, Anbumani Velmurugan Ilavarasi, Clarence Dorothy Sheela, Dinakara Rao Ampasala, Thayalaraj Christopher Jeyakumar
-
- Interactions and spectroscopic characteristics of propidium dication on
soluble graphene oxides-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Xueli Cheng, Feng Li, Guozheng Jiao, Yinfeng Han, Qinglong Tan, Kun Nie
-
- Naphtholylimino-tether on β-cyclodextrin: Selective G-quadruplex DNA
binding-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Soundarapandian Suganthi, Aleyamma Alexander, Archana Sumohan Pillai, Israel VMV Enoch, Sameena Yousuf
-
- Naphthalimide-BODIPY dyads: Synthesis, characterization, photophysical
properties, live cell imaging and antimicrobial effect-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Hande Eserci, Metin Çetin, Fatma Aydınoğlu, Esra Tanrıverdi Eçik, Elif Okutan
-
- Alkali resistance mechanism of cyano-containing heterocyclic disperse dyes
-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Jing Su, Liuyang Wang, Qixin Lu, Min Li, Yu Guan, Chunxia Wang, Shaohai Fu
-
- Synthesis and Photophysical Properties of Benzothiadiazole-Based
Luminescence Materials with Tunable Emission Properties-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Xiaohui Wang, Yiwei Liu, Xing Feng
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- Synthesis, crystal structure and fungicidal activities of
3-(Trifluoromethyl)-Pyrazole-4-carboxylic oxime ester derivatives-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Meng-Meng Yao, Wei-Ting Chen, Li-Jing Min, Liang Han, Na-Bo Sun, Xing-Hai Liu
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- A neutral zinc(II) metal-organic framework with nanoporous channels for
efficient and selective absorption of anionic dyes-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Zhi Long Ma, Wei Wei Cao, Jia Jun Wang, Li Tian
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- Synthesis, characterization, vibrational analysis and computational
studies of a new Schiff base from pentafluoro benzaldehyde and
sulfanilamide-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Ola A. Abu Ali, N. Elangovan, Samy F. Mahmoud, Marwa S. El-Gendey, HZE Elbasheer, Salah M. El-Bahy, Renjith Thomas
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- Design, synthesis, biological activity evaluation and in silico studies of
new nicotinohydrazide derivatives as multi-targeted inhibitors for
Alzheimer's disease-
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Abstract: Publication date: 5 October 2022Source: Journal of Molecular Structure, Volume 1265Author(s): Fatih Tok, Begüm Nurpelin Sağlık, Yusuf Özkay, Zafer Asım Kaplancıklı, Bedia Koçyiğit-Kaymakçıoğlu
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