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RHAZES : Green and Applied Chemistry
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Open Access journal
ISSN (Online) 2605-6895
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DFT study for the Diels-Alder reactions between butadiene ethylene for
evaluate the effects of electro-attractors substituents
- Authors: Imad Hammoudan, Samir Chtita, Driss Riffi- Temsamani
  Pages: 01 - 08
  Abstract: Investigation of the effect of three electron-withdrawing atoms of the periodic table on the activation energy of the Diels-Alder reaction by substituting an ethylene hydrogen CH2=CH2 by F, Cl, Br, following the decrease in electronegativity. An exception was found for the boron atom Br, which is that the activation energy decreases remarkably from 27 to 20.86. This drop-in activation energy can be explained by the secondary orbital interaction.
  PubDate: 2021-09-14
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28094
  Issue No: Vol. 13 (2021)
The 2D-QSAR study, Drug likeness and in-silico ADMET prediction of about
3,5-diaryl-1H-pyrazole derivatives as multifunctional agents for the
treatment of Alzheimer's disease.
- Authors: Moulay Ahfid El Alaouy, Moukhliss Youness, Meriem Boutalaka, M'hamed Elbouhi, Reda Elmernissi, Abdelouhid Sbai, Tahar Lakhlifi, Mohammed Bouachrine
  Pages: 09 - 28
  Abstract: In this research, the activity of 20 3,5-diaryl-1H-pyrazole derivatives was used as acetylcholinesterase inhibitors for the control of Alzheimer's disease (AD), an integrated 2D-QSAR quantitative structure-activity relationship calculation technique. Density functional theory (DFT) calculation with Becke's three-parameter hybrid method and Lee-Yang Parr's B3LYP function using the 6-31G (d) basis set is applied to calculate electronic descriptors, for topological descriptors ChemSketch and MarvinSketch programs are used. The dataset was randomly divided into training sets (15 compounds) which were used to generate the QSAR model and test sets (5 compounds) which were used to evaluate the predictive ability of the QSAR model. Many statistical coefficients were thus used to select the best model.
  (N =15; R=0.91; R2= 0.83; F = 17.549; MSE = 0.032; Adjusted R= 0.78; p-value<0.00017) The MLR proposed QSAR model was validated internally and externally by several criteria, namely the randomization test and the Golbreich-Tropsha criteria. The applicability domain of the proposed model was applied using the Williams diagram to determine which compounds are outside this domain Based on the better proposed QSAR model, new compounds with higher acetylcholinesterase inhibition ability were theoretically designed. As such, the drug-likeness and ADME prediction performed almost showed compliance with Lipinski's rule, and the molecules were shown to be good in terms of absorption, distribution, metabolism, and excretion in general. These results may provide useful theoretical references for future experimental work.
  PubDate: 2021-09-14
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28095
  Issue No: Vol. 13 (2021)
The c-Src kinase inhibitors: 2D-QSAR study by Multiple Linear Regression
method
- Authors: Salma Elbahi, Yassine Koubi, Meryem Boutalaka, Halima Hajji, Mbarek Chokrad, Mohammed Aziz Ajana, Tahat Lakhlifi
  Pages: 29 - 42
  Abstract: A two-dimensional quantitative structure-activity relationship (2D-QSAR) study was conducted on a series of 34 purine derivatives against c-Src tyrosine kinase. This analysis is affected by two statistical methods integrated with XLSTAT software: principal component analysis (PCA) and multiple linear regression (MLR). The best model established by multiple linear regression (R2=0,802, Q2cv=0,757, R2test=0.696) showed very satisfactory results. The proposed QSAR model was verified by internal and external tests, such as Y randomization test and Golbraikh-Tropsha criteria. The domain of applicability of the MLR model has been investigated using the Williams diagram to detect the compounds that are outside this domain.
  PubDate: 2021-09-14
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28101
  Issue No: Vol. 13 (2021)
Adsorption Phenomena: Definition, Mechanisms, and Adsorption Types: Short
Review
- Authors: Marwa Alaqarbeh
  Pages: 43 - 51
  Abstract: Adsorption is a phenomenon that describes the interaction between two different phases that forms an interface layer by transfer of a molecule from a fluid bulk (liquid or gas) to a solid surface so, it is classified as a surface process. This layer is expressed by two kinds of interaction physical or chemical interactions. This process usually is reversible, and the reverse process is called desorption. In this review, the definition and types of the adsorption process will be defined. In addition to a brief explanation about the major adsorption isotherm models, adsorption kinetics, and adsorption thermodynamic
  PubDate: 2021-09-22
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28283
  Issue No: Vol. 13 (2021)
2D-QSAD study of the anticancer activity of naphthoquinone derivatives
against cancer cell line T47D (breast ductal carcinoma)
- Authors: M. Boutalaka, Y. Mokhliss, Y. Koubi, M. H. El alaouy, H. Maghat, T. Lakhlifi
  Pages: 52 - 65
  Abstract: In the current work, a series of naphthoquinone derivatives against cancer cell line T47D (breast ductal carcinoma) have been studied by 2D-QSAR. The analysis performed in this work is done through principal component analysis (PCA) and multiple linear regression (RLM). The data of 25 compounds are randomly divided into two groups. One group is a learning set composed of 20 compounds, and a test set composed of 5 compounds. The original series contains 28 molecules, we eliminated 3 because the activity of those 3 molecules isn’t defined and that we only work with 25 molecules. The best model established by multiple linear regression (R2=0.98, Q2cv=0.99, R2test=0.81) showed very satisfactory results. The proposed QSAR model was verified by internal and external tests, such as Y randomization test and Golbraikh-Tropsha standard
  PubDate: 2021-11-01
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28853
  Issue No: Vol. 13 (2021)
Experimental and Computational Studies of Vitellaria Paradoxa Extract as
Aluminium Corrosion Inhibitor in Acidic and Alkaline Media
- Authors: A. Muhammad Ayuba, Mustapha Ashiru Auta, Najib Usman Shehu
  Pages: 66 - 86
  Abstract: The adsorptive and inhibitive action of Vitellaria paradoxa (VP) towards general and pitting corrosion of aluminium (Al) was investigated both theoretically in gas phase and using weight loss in both HCl and NaOH solutions. The plant extract was found to inhibit the corrosion of aluminium with better inhibition efficiency in the acidic medium than in the alkaline medium. The inhibition efficiency of VP in both media decreased with increase in temperature, period of immersion and corrodent concentration, but increased with increasing VP concentration. Adsorption characteristics of VP on aluminium surface in HCl and NaOH solutions were more consistent obeying Langmuir, Flory-Huggins and Temkin isotherm models and the process obeys physisorption mechanism. Thermodynamic parameters including; Ea, Qads, ΔSads, ΔHads and ΔGads for the adsorption predicted a spontaneous process. Quantum studies of the adsorptive interaction of VP phytochemicals on Al surface favoured the process of back donation. Data obtained from molecular dynamic simulations corresponds to a stable adsorption structure of the compounds with ester being best adsorbed among the four selected molecules, while the Fukui indices indicated that oxygen and carbon are the reactive atoms of the molecules for electrophilic and nucleophilic attacks. Theoretical adsorption energy data obtained from molecular dynamic simulations confirmed the spontaneity and physical mechanism of the process with figures less than the threshold values required for chemical adsorption
  PubDate: 2021-11-07
  DOI: 10.48419/IMIST.PRSM/rhazes-v13.28980
  Issue No: Vol. 13 (2021)