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Article ; Online: 2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods

Assia Belhassan / Samir Chtita / Tahar Lakhlifi / Mohammed Bouachrine

Emerging Science Journal, Vol 3, Iss 3, Pp 179-

2019 Volume 186

Abstract: In this study, we have established two-dimensional quantitative structure propriety relationships (2D-QSPR) model, for a group of 78 molecules based on pyrazine, these molecules were subjected to a 2D-QSPR analyze for their odors thresholds propriety ... ...

Abstract	In this study, we have established two-dimensional quantitative structure propriety relationships (2D-QSPR) model, for a group of 78 molecules based on pyrazine, these molecules were subjected to a 2D-QSPR analyze for their odors thresholds propriety using stepwise Multiple Linear Regression (MLR). The 35 parameters are calculated for the 78 studied compounds using the Gaussian 09W, ChemOffice and ChemSketch softwares. Quantum chemical calculations are used to calculate electronic and quantum chemical descriptors, using the density functional theory (B3LYP/6-31G (d) DFT) methods. The model was used to predict the odors thresholds propriety of the test and training set compounds, and the statistical results exhibited high internal and external consistency as demonstrated by the validation methods.
Keywords	Olfactive thresholds ; Pyrazine ; Quantitative Structure Propriety Relationship ; Density Functional Theory ; Multiple Linear Regression ; Technology (General) ; T1-995 ; Social sciences (General) ; H1-99
Subject code	541
Language	English
Publishing date	2019-06-01T00:00:00Z
Publisher	Ital Publication
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: 3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents

Larbi ElMchichi / Assia Belhassan / Tahar Lakhlifi / Mohammed Bouachrine

Journal of Chemistry, Vol

2020 Volume 2020

Abstract: For their biological properties and particularly for their anticancer activities, chalcones are widely studied. In this work, we have submitted diverse sets of chalcone derivatives to the 3D-QSAR (3-dimensional quantitative structural-activity ... ...

Abstract	For their biological properties and particularly for their anticancer activities, chalcones are widely studied. In this work, we have submitted diverse sets of chalcone derivatives to the 3D-QSAR (3-dimensional quantitative structural-activity relationship) to study their anticancer activities against HTC116 (human colon cancer), relying on the 3-dimensional descriptors: steric and electrostatic descriptors for the CoMFA (comparative molecular field analysis) method and steric, electrostatic, hydrophobic, H-bond donor, and H-bond acceptor descriptors for the CoMSIA method. CoMFA as well as the CoMSIA model have encouraging values of the cross-validation coefficient (Q2) of 0.608 and 0.806 and conventional correlation coefficient (R2) of 0.960 and 0.934, respectively. Furthermore, values of R2test have been obtained as 0.75 and 0.90, respectively. Besides, y-randomization test was also performed to validate our 3D-QSAR models. Based on these satisfactory results, ten new compounds have been designed and predicted by in silico ADMET method. This study could expand the understanding of chalcone derivatives as anticancer agents and would be of great help in lead optimization for early drug discovery of highly potent anticancer activity.
Keywords	Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2020-01-01T00:00:00Z
Publisher	Hindawi Limited
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction

Assia Belhassan / Hanane Zaki / Mohamed Benlyas / Tahar Lakhlifi / Mohammed Bouachrine

Heliyon, Vol 5, Iss 9, Pp e02446- (2019)

2019

Abstract: In this study, we have selected a series of a new family of molecules bearing Triazolo-benzodiazepines, an eleven membered heterocyclic ring has been studied for antidepression activity. Docking studies suggested that all the eleven ligands interacted ... ...

Abstract	In this study, we have selected a series of a new family of molecules bearing Triazolo-benzodiazepines, an eleven membered heterocyclic ring has been studied for antidepression activity. Docking studies suggested that all the eleven ligands interacted well within active site of Drosophila melanogaster dopamine transporter (dDAT) (PDB ID: 4M48). Most ligands formed H-bond with amino acid Phe43, Asp46, Asp475, Tyr123, Ser421 and/or Gln316 and also exhibited Pi and Pi-Pi interactions with amino acid residues Tyr124, Phe319, Phe43, Phe325, Ala479 and Val120. In silico ADME evaluations of compounds showed more than 96% intestinal absorption for all compounds. During in vitro Toxicity properties prediction, the Triazolo-benzodiazepines derivatives: M1, M2, M3 and M11 showed less toxicity than the other studied molecules against algae, for daphnia the molecules M1, M2, M3, M8, M10 and M11 showed less toxicity than the reference molecule (Nortriptyline).
Keywords	Theoretical chemistry ; Pharmaceutical chemistry ; Bioinformatics ; Biochemistry ; Triazolo-benzodiazepine ; Antidepressant activity ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
Subject code	540
Language	English
Publishing date	2019-09-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A COMPUTATIONAL STUDY OF THE ANTIOXIDANT POWER OF EUGENOL COMPARED TO VITAMIN C

Hezha O. Rasul / Bakhtyar K. Aziz / Guillermo Salgado Morán / Luis Humberto Mendoza-Huizar / Assia Belhassan / Lorena Gerli Candia / Wilson Cardona Villada / Kandasamy Sadasivam

Química Nova, Vol 46, Iss 9, Pp 873-

2023 Volume 880

Abstract: The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are ... ...

Abstract	The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are more stable in the specified active region of 2CDU during a MD simulation of 100 ns and 2CDU protein-ligand interactions with docked ligands showed significant hydrogen bond, hydrophobic, and water bridge formation. Eugenol exhibits hydrogen bond interactions with critical residues in the selective pocket in comparison to vitamin C. Also, eugenol had a similar binding orientation and very considerable stability in the selective pocket of 2CDU with a high binding energy with lipophilic energy. The electrostatic potential maps indicate that for eugenol, the –OH and –OCH3 sites, while that the –OH and –CO functional groups in vitamin C are responsible of the antioxidant activities of these compounds. HAT and SET mechanisms suggest that eugenol may become a better antioxidant than vitamin C.
Keywords	vitamin C ; eugenol ; antioxidant power ; docking ; molecular dynamics ; Chemistry ; QD1-999
Subject code	500 ; 540
Language	English
Publishing date	2023-10-01T00:00:00Z
Publisher	Sociedade Brasileira de Química
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: QSPR study of the retention/release property of odorant molecules in pectin gels using statistical methods

Assia Belhassan / Samir Chtita / Tahar Lakhlifi / Mohammed Bouachrine

Journal of Taibah University for Science, Vol 11, Iss 6, Pp 1030-

2017 Volume 1046

Abstract: The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters). The best descriptors were selected to establish the ... ...

Abstract	The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters). The best descriptors were selected to establish the Quantitative Structure-Property Relationship (QSPR) of the retention/release property of odorant molecules in pectin gels using Principal Components Analysis (PCA), Multiple Linear Regression (MLR), Multiple Non-linear Regression (MNLR) and Artificial Neural Network (ANN) methods We propose a quantitative model based on these analyses. PCA has been used to select descriptors that exhibit high correlation with the retention/release property. The MLR method yielded correlation coefficients of 0.960 and 0.958 for PG-0.4 (pectin concentration: 0.4% w/w) and PG-0.8 (pectin concentration: 0.8% w/w) media, respectively. Internal and external validations were used to determine the statistical quality of the QSPR of the two MLR models. The MNLR method, considering the relevant descriptors obtained from the MLR, yielded correlation coefficients of 0.978 and 0.975 for PG-0.4 and PG-0.8 media, respectively. The applicability domain of MLR models was investigated using simple and leverage approaches to detect outliers and outside compounds. The effects of different descriptors on the retention/release property are described, and these descriptors were used to study and design new compounds with higher and lower values of the property than the existing ones. Keywords: Odorant Molecules, Retention/Release, Pectin Gels, Quantitative Structure Property Relationship, Multiple Linear Regression, Artificial Neural Network
Keywords	Science (General) ; Q1-390
Subject code	540
Language	English
Publishing date	2017-11-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: QSPR Study of the Retention/release Property of Odorant Molecules in Water Using Statistical Methods

Assia Belhassan / Samir Chtita / Tahar Lakhlifi / Mohammed Bouachrine

Orbital: The Electronic Journal of Chemistry, Vol 9, Iss 4, Pp 234-

2017 Volume 247

Abstract: An integrated approach physicochemistry and structures property relationships has been carried out to study the odorant molecules retention/release phenomenon in the water. This study aimed to identify the molecular properties (molecular descriptors) ... ...

Abstract	An integrated approach physicochemistry and structures property relationships has been carried out to study the odorant molecules retention/release phenomenon in the water. This study aimed to identify the molecular properties (molecular descriptors) that govern this phenomenon assuming that modifying the structure leads automatically to a change in the retention/release property of odorant molecules. ACD/ChemSketch, MarvinSketch, and ChemOffice programs were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters). A total of 37 molecules (2/3 of the data set) were placed in the training set to build the QSPR models, whereas the remaining, 14 molecules (1/3 of the data set) constitute the test set. The best descriptors were selected to establish the quantitative structure property relationship (QSPR) of the retention/release property of odorant molecules in water using multiple linear regression (MLR), multiple non-linear regression (MNLR) and an artificial neural network (ANN) methods. We propose a quantitative model according to these analyses. The models were used to predict the retention/release property of the test set compounds, and agreement between the experimental and predicted values was verified. The descriptors showed by QSPR study are used for study and designing of new compounds. The statistical results indicate that the predicted values are in good agreement with the experimental results. To validate the predictive power of the resulting models, external validation multiple correlation coefficient was calculated and has both in addition to a performant prediction power, a favorable estimation of stability. DOI: http://dx.doi.org/10.17807/orbital.v9i4.978
Keywords	odorant molecules ; retention/release ; quantitative structure property relationship ; multiple linear regression ; artificial neural network ; Science ; Q ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2017-10-01T00:00:00Z
Publisher	Universidade Federal de Mato Grosso do Sul
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Molecular Docking, Drug likeness Studies and ADMET prediction of Flavonoids as Platelet-Activating Factor (PAF) Receptor Binding

Mohammed BOUACHRINE / Larbi Elmchichi / Abdellah El Aissouq / Assia BELHASSAN / Hanane Zaki / Abdelkrim Ouammou / Tahar Lakhlifi

Chemical Review and Letters, Vol 4, Iss 3, Pp 145-

2021 Volume 152

Abstract: Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune ... ...

Abstract	Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune system and promoting the appearance of a malignant tumor. For this reason, it is useful to analyze the molecular docking data of eleven flavonoids derivatives isolated from the active leaf extracted from chromolaena odorata with their anti-PAF activity. As a result, it is evident that the natural product of flavonoids may have a positive effect in the development of both therapeutic and preventive agents for platelet activating factor (PAF) antagonist and suggests potential guidelines for the design of PAF inhibitors. Based on the docking score analysis, drug likeness study, and ADMET prediction. We found that six compounds respect all drug-likeness rules and can be used as a potent molecule for inhibition of platelet activating factor (PAF).
Keywords	flavonoids ; platelet-activating factor (paf) ; docking study ; admet ; Chemistry ; QD1-999
Subject code	306
Language	English
Publishing date	2021-05-01T00:00:00Z
Publisher	Iranian Chemical Science and Technologies Association
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia

Mohamed El fadili / Mohammed Er-Rajy / Mohammed Kara / Amine Assouguem / Assia Belhassan / Amal Alotaibi / Nidal Naceiri Mrabti / Hafize Fidan / Riaz Ullah / Sezai Ercisli / Sara Zarougui / Menana Elhallaoui

Pharmaceuticals, Vol 15, Iss 670, p

2022 Volume 670

Abstract: Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1) inhibitors, are developed using molecular modeling techniques. QSAR models generated by multiple linear and non-linear regressions affirm that the biological ... ...

Abstract	Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1) inhibitors, are developed using molecular modeling techniques. QSAR models generated by multiple linear and non-linear regressions affirm that the biological inhibitory activity against the schizophrenia disease is strongly and significantly correlated with physicochemical, geometrical and topological descriptors, in particular: Hydrogen bond donor, polarizability, surface tension, stretch and torsion energies and topological diameter. According to in silico ADMET properties, the most active ligands (L6, L9, L30, L31 and L37) are the molecules having the highest probability of penetrating the central nervous system (CNS), but the molecule 32 has the highest probability of being absorbed by the gastrointestinal tract. Molecular docking results indicate that Tyr124, Phe43, Phe325, Asp46, Phe319 and Val120 amino acids are the active sites of the dopamine transporter (DAT) membrane protein, in which the most active ligands can inhibit the glycine transporter type 1 (GlyT1). The results of molecular dynamics (MD) simulation revealed that all five inhibitors remained stable in the active sites of the DAT protein during 100 ns, demonstrating their promising role as candidate drugs for the treatment of schizophrenia.
Keywords	GlyT1 ; QSAR ; schizophrenia ; ADMET ; molecular docking ; DAT ; Medicine ; R ; Pharmacy and materia medica ; RS1-441
Subject code	540
Language	English
Publishing date	2022-05-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors

Samir Chtita / Salah Belaidi / Faizan Abul Qais / Mebarka Ouassaf / Muneerah Mogren AlMogren / Ateyah A. Al-Zahrani / Mohamed Bakhouch / Assia Belhassan / Hanane Zaki / Mohammed Bouachrine / Tahar Lakhlifi

Journal of King Saud University: Science, Vol 34, Iss 7, Pp 102226- (2022)

Molecular docking, molecular dynamics, and ADME scoring investigations

2022

Abstract: COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, ... ...

Abstract	COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, there is an urgency to search for possible medications and drug treatments. There are no approved drugs available to treat COVID-19 yet, although several vaccine candidates are already available and some of them are listed for emergency use by the world health organization (WHO). Identifying a potential drug candidate may make a significant contribution to control the expansion of COVID-19. The in vitro biological activity of asymmetric disulfides against coronavirus through the inhibition of SARS-CoV-2 main protease (Mpro) protein was reported. Due to the lack of convincing evidence those asymmetric disulfides have favorable pharmacological properties for the clinical treatment of Coronavirus, in silico evaluation should be performed to assess the potential of these compounds to inhibit the SARS-CoV-2 Mpro.In this context, we report herein the molecular docking for a series of 40 unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitor. The optimal binding features of disulfides within the binding pocket of SARS-CoV-2 endoribonuclease protein (Protein Data Bank [PDB]: 6LU7) was described. Studied compounds were ranked for potential effectiveness, and those have shown high molecular docking scores were proposed as novel drug candidates against SARS-CoV-2. Moreover, the outcomes of drug similarity and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses have may have the effectiveness of acting as medicines, and would be of interest as promising starting point for designing compounds against SARS-CoV-2. Finally, the stability of these three compounds in the complex with Mpro was validated through molecular dynamics (MD) simulation, in which they displayed stable trajectory and molecular properties with a consistent interaction profile.
Keywords	COVID-19 ; SARS-CoV-2 ; Disulfides ; Molecular docking ; Molecular dynamics ; Main protease ; Science (General) ; Q1-390
Subject code	540
Language	English
Publishing date	2022-10-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors

Samir Chtita / Mounir Ghamali / Abdellah Ousaa / Adnane Aouidate / Assia Belhassan / Abdelali Idrissi Taourati / Vijay Hariram Masand / Mohammed Bouachrine / Tahar Lakhlifi

Heliyon, Vol 5, Iss 3, Pp e01304- (2019)

2019

Abstract: The quantitative structure-activity relationship (QSAR) of sixty 2-phenylimidazopyridines derivatives with anti-Human African Trypanosomiasis (anti-HAT) activity has been studied by using the density functional theory (DFT) and statistical methods. Becke' ...

Abstract	The quantitative structure-activity relationship (QSAR) of sixty 2-phenylimidazopyridines derivatives with anti-Human African Trypanosomiasis (anti-HAT) activity has been studied by using the density functional theory (DFT) and statistical methods. Becke's three-parameter hybrid method and the Lee-Yang-Parr B3LYP functional employing 6–31G(d) basis set are used to calculate quantum chemical descriptors using Gaussian 03W software, and the five Lipinski's parameters were calculated using ChemOffice software.In order to obtain robust and reliable QSAR model, the original dataset was randomly divided into training and prediction sets comprising 48 and 12 compounds, respectively. An optimal model for the training set with significant statistical quality was established. The same model was further applied to predict pEC50 values of the 12 compounds in the test set, further showing that this QSAR model has high predictive ability. It is very interesting to find that the anti-HAT of these compounds appear to be mainly governed by four factors, i.e., the number of H-bond donors, the lowest unoccupied molecular orbital energy, the molecular weight and the octanol/water partition coefficient. Here the possible action mechanism of these compounds was analysed and discussed, in particular, important structural requirements for great anti-HAT activity will be by increasing molecular size and substitute the 2-phenylimidazopyridines derivatives with polar, ionic, stronger accepting electron ability group and heteroatoms attached to one or more hydrogen atoms. Based on this proposed QSAR model, some new compounds with higher anti-HAT activities have been theoretically designed. Such results can offer useful theoretical references for future experimental works.
Keywords	Pharmaceutical chemistry ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
Subject code	540
Language	English
Publishing date	2019-03-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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