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Article ; Online: Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives

Kamal Tabti / Abdelouahid Sbai / Hamid Maghat / Tahar Lakhlifi / Mohammed Bouachrine

Arabian Journal of Chemistry, Vol 17, Iss 1, Pp 105376- (2024)

An approach combining DFT calculations, molecular dynamics simulations, and molecular docking

1481

Abstract: The worldwide prevalence of cancer and its increasing frequency make it a key research area in drug discovery programs. The current research paper describes the development of QSAR models based on the in vitro against topoisomerase II, which identified ... ...

Abstract	The worldwide prevalence of cancer and its increasing frequency make it a key research area in drug discovery programs. The current research paper describes the development of QSAR models based on the in vitro against topoisomerase II, which identified the structural origin of anticancer activity for derivatives of triazole moieties linked to mansonone E. The models PLS regression QSARs validated by LOO showed an R2 of 0.92, 0.89 and 0.99 and a Q2 of 0.75, 0.62 and 0.88 for CoMFA, CoMSIA and HQSAR respectively. External validation criteria were used to validate the reliability of the models. These results show the impact of electrostatic and steric fields and of the hydrogen bond donor on the activity of the compounds studied. Based on these results, seven novel inhibitors with high activity were designed, which successfully passed Lipinski's rule of five for oral bioavailability. The evaluations of ADME/Tox parameters and synthetic accessibility for chemical synthesis showed acceptable results. Ligand interactions in binding site protein were assessed using molecular docking. The results show the correct conformational pose of the designed compounds especially the compound T1 where it forms hydrogen and hydrophobic interactions with the main binding site residues. The stability of the complexes was confirmed by the MD study and the calculation of the free binding energy. The T1 synthesis reaction was carried out according to the 1,3 cycloaddition reaction. The study of the local and global reactivity and the energy of activation of this reaction have shown the predicted of the regioselectivity of compound T1. Also we have described the state of transition of two isomers T1,4 and T1.5. Finally, this study would be interesting to help identify and optimize avenues for early discovery of anticancer drugs.
Keywords	QSAR ; Topoisomerase IIα ; Docking ; MD simulation ; ADMET ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2024-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Design of new dipeptide inhibitors against SARS-CoV 3CLpro

Esslali Soukaina / Liman Wissal / Koubi Yassine / El Allali Achraf / Farhate Guenoun / Mohammed Bouachrine

Arabian Journal of Chemistry, Vol 17, Iss 2, Pp 105584- (2024)

3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy

2024

Abstract: The 3CL protease plays a crucial role in the life cycle of SARS-CoV. This protease is considered an important antiviral target. In the present work, the 3D-QSAR study was performed on a set composed of twenty-six dipeptide SARS-CoV 3CLpro inhibitors in ... ...

Abstract	The 3CL protease plays a crucial role in the life cycle of SARS-CoV. This protease is considered an important antiviral target. In the present work, the 3D-QSAR study was performed on a set composed of twenty-six dipeptide SARS-CoV 3CLpro inhibitors in order to propose the new potent anti-SARS agents with a high predicted activity value. The model of CoMSIA/SH is the optimal, with good statistical results presenting a high value of the cross-validation coefficient Q2 = 0.796 and a good value of the determination coefficient R2 = 0.887, the external validation of this model is justified by the high value of the prediction coefficient R2pred = 0.884 and the validation of Globraikh, Roy and Tropsha criteria. The exploitation of the different results provided key information about the structures favored to improve the inhibitory activity against 3CLpro, and has enabled us to propose seven new potent inhibitors with significant predictive activity values, notably compound M−1 with pKipred = 7.080. Then, a molecular docking study was performed to determine the binding energy and to identify the key interactions between the receptor (PDB ID: 1WOF) and the ligands. All the newly designed compounds showed low binding energy values as compared to the Remdesivir −8.144 kcal. mol−1 especially for compounds M−5 and M−4 with the binding affinity values −10.022 kcal. mol−1 and −9.727 kcal.mol−1 respectively. In addition, these inhibitors were verified for in silico pharmacokinetic proprieties and toxicity profile using ADMET. Two compounds M−4 and M−5 with potential results in the molecular docking were selected for the molecular dynamic simulation of 100 ns. The MM-GBSA results show that the predicted compound M−5 has the lowest free energy with −38.200 KJ/mol. We exploited the computer-aided synthesis technology using the ASKCOS website to perform a retrosynthetic analysis of compound M−5.
Keywords	SARS CoV 3CLpro ; CoMSIA/SH ; Molecular docking ; MD simulation ; Retrosynthesis ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2024-02-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

Said El Rhabori / Marwa Alaqarbeh / Abdellah El Aissouq / Mohammed Bouachrine / Samir Chtita / Fouad Khalil

Chemical Physics Impact, Vol 8, Iss , Pp 100455- (2024)

2024

Abstract: Breast cancer is the most frequent form of malignant tumor in women, and represents a major public health problem due to its high mortality rate. Although a multitude of therapeutic options exist for control of this disease, the emergence of resistance ... ...

Abstract	Breast cancer is the most frequent form of malignant tumor in women, and represents a major public health problem due to its high mortality rate. Although a multitude of therapeutic options exist for control of this disease, the emergence of resistance to current pharmaceutical treatments underscores the urgency of developing new anti- breast cancer drugs, with a focus on reducing the adverse effects associated with current therapeutic agents. The present study concerns a new series of (23) compounds based on 1,4-quinone and quinoline derivatives to design candidate drugs against breast cancer. For this purpose, integrated computational techniques were applied, including 3D-QSAR, molecular docking and molecular dynamics simulations (MD). CoMFA and CoMSIA were used to build a robust and highly reliable 3D-QSAR models. To validate the model's predictive capabilities, an external validation was carried out. The results of the best model (CoMSIA/SEA) revealed that electrostatic, steric and hydrogen bond acceptor fields had a significant effect on the anti-breast cancer activity of molecules studied. In addition, evaluation of ADMET properties determined whether these newly designed ligands were likely to be selected as drug-candidates. To confirm the binding stability of the selected ligands to aromatase (3S7S) and validate the molecular docking results, molecular dynamics simulations lasting 100 nanoseconds were performed by calculating RMSD, RMSF, RoG, H-bond, SASA and MM-PBSA parameters. As a result, only one designed compound (ligand 5) emerged as the most promising drug candidate for experimental in vitro and in vivo testing, due to its potential inhibition of breast cancer.
Keywords	Breast cancer ; Qsar ; Molecular docking ; Molecular Dynamic ; ADMET ; Physics ; QC1-999 ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2024-06-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Effect of interlayer anions on the catalytic activity of Mg-Al layered double hydroxides for furfural and acetone aldol condensation reaction

Said Arhzaf / Jamal Houssaini / Mohammed Naciri Bennani / Marwa Alaqarbeh / Mohammed Bouachrine

Arabian Journal of Chemistry, Vol 17, Iss 1, Pp 105412- (2024)

1481

Abstract: The aldol condensation reaction between furfural (F) and acetone (A), which typically produces 4-(2-Furyl)-3-buten-2-one (FA), is a critical reaction due to the application of the final product as a flavoring agent in various food items. Traditionally, ... ...

Abstract	The aldol condensation reaction between furfural (F) and acetone (A), which typically produces 4-(2-Furyl)-3-buten-2-one (FA), is a critical reaction due to the application of the final product as a flavoring agent in various food items. Traditionally, this reaction is catalyzed by liquid-based catalysts. However, homogeneous liquid-base catalysis often leads to environmental damage. Solid-base catalysis is highly desirable to address the environmental issue due to liquid-base catalysis as it reduces the need for excessive solvents and reagents, thus preserving the environment. In this study, a series of Mg-Al hydrotalcites (HT) intercalated with nitrate ion (HT-NO3), carbonate ion (HT-CO3), or acetate ion (HT-CH3COO) were prepared using three different coprecipitation procedures. Upon calcination at 450 °C, the solids were transformed into mixed metal oxides. Among the calcined hydrotalcites, the catalysts with acetate anion (cHT-CH3COO) or carbonate anion (cHT-CO3) exhibited the highest basicity and thus showed superior catalytic activity for the aldol condensation reaction. Optimal conversion and selectivity were achieved at 90 °C for 2 h using the most basic catalysts (cHT-CO3 and cHT-CH3COO). These catalysts yielded over 98 % conversion with FA selectivity of 76 % for cHT-CO3 and 65 % for cHT-CH3COO, respectively. Notably, the catalyst cHT-CH3COO exhibited higher selectivity towards F2A (32 %) than the cHT-CO3 catalyst (18 %). The effect of interlayer anions on the structural properties of the Mg-Al hydrotalcites was analyzed using X-ray diffraction. Fourier-transform infrared spectroscopy (FT-IR) was employed to investigate the interactions corresponding to different types of anions. The specific surface area and pore volume of the calcined Mg-Al hydrotalcites were determined using nitrogen adsorption (BET), while their total basicity was evaluated through acid-base titration. The reaction kinetics were monitored using gas chromatography.
Keywords	Mg-Al Hydrotalcite ; Mixed metal oxides ; Aldol condensation ; Furfural ; Acetone ; Chemistry ; QD1-999
Subject code	540 ; 660
Language	English
Publishing date	2024-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Les plastiques et la production marocaine

Mohammed BOUACHRINE

Revue Economie, Gestion et Société, Vol 0, Iss

Un enjeu économique

2015 Volume 1

Abstract: The plastics sector in Morocco is limited to plastics processing industries in rubber and / or plastics. This study shows that the sub-sector of the manufacturing of plastic items has experienced in recent years a significant increase of domestic ... ...

Abstract	The plastics sector in Morocco is limited to plastics processing industries in rubber and / or plastics. This study shows that the sub-sector of the manufacturing of plastic items has experienced in recent years a significant increase of domestic consumption, production and imports. The impact on employment and the added value is expected. This can be explained by the expansion of the use of plastic works in different fields: construction, packaging, kitchen utensils, carpentry . However, this sector remains promising if we compare the national per capita consumption per year (6 Kg) compared to that of European countries (Germany: 124 kg / capita / year). In this article, we will first present a basic set of concepts and generalizations about plastics and their industrial applications; then we will present examples of national production and its impact on the economy and finally we conclude with an analysis of the plastics sector in three economic regions according to a study by the Ministry of Industry and Trade.
Keywords	industrie ; transformation de plastiques ; plasturgie ; production nationale ; économie marocaine ; Management. Industrial management ; HD28-70 ; Economics as a science ; HB71-74
Language	Arabic
Publishing date	2015-07-01T00:00:00Z
Publisher	Fatiha REGRAGUI
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: LES PLASTIQUES ET LA PRODUCTION MAROCAINE

Mohammed BOUACHRINE

Revue Economie, Gestion et Société, Iss 1, Pp 1-

UN ENJEU ÉCONOMIQUE

2015 Volume 11

Abstract: Le secteur de la plasturgie au Maroc se limite aux industries de transformation des plastiques en articles en caoutchouc et/ou en plastique. Cette étude montre que le sous secteur de la fabrication des articles en plastique a connu au cours de ces ... ...

Abstract	Le secteur de la plasturgie au Maroc se limite aux industries de transformation des plastiques en articles en caoutchouc et/ou en plastique. Cette étude montre que le sous secteur de la fabrication des articles en plastique a connu au cours de ces dernières années une augmentation importante de la consommation nationale de la production et des importations. L’impact sur l’emploi et la valeur ajouté est attendu. Ceci peut s'expliquer par l'expansion de l'utilisation des ouvrages en plastique dans différents domaines: le bâtiment, l'emballage, les ustensiles de cuisine, la menuiserie… Toutefois, ce secteur reste prometteur si on compare la consommation nationale par habitant et par an (6Kg) par rapport à celle des pays européens (Allemagne:124 Kg / habitant / année). Dans cet article, nous présenterons d’abord un ensemble de notions de base et des généralités sur les plastiques et leurs applications industrielles ensuite nous exposerons des exemples de la production nationale et son impact sur l’économie du pays et enfin nous terminerons par une analyse des secteurs de la plasturgie dans trois régions économiques selon des chiffres fournis par le ministère de l’industrie et du commerce.
Keywords	industrie ; transformation de plastiques ; plasturgie ; production nationale ; Management. Industrial management ; HD28-70 ; Economics as a science ; HB71-74
Language	Arabic
Publishing date	2015-07-01T00:00:00Z
Publisher	Fatiha REGRAGUI
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Identification of Novel SARS-CoV-2 Inhibitors

Abdellah El Aissouq / Oussama Chedadi / Mohammed Bouachrine / Abdelkrim Ouammou

Journal of Chemistry, Vol

A Structure-Based Virtual Screening Approach

2021 Volume 2021

Abstract: The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern. Previous research described that remdesivir and ritonavir can be ... ...

Abstract	The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern. Previous research described that remdesivir and ritonavir can be used as effective drugs against COVID-19. In this study, we applied the structure-based virtual screening (SBVS) on the high similar remdesivir- and ritonavir-approved drugs, selected from the DrugBank database as well as on a series of ritonavir derivatives, selected from the literature. The aim was to provide new potent SARS-CoV-2 main protease (Mpro) inhibitors with high stability. The analysis was performed using AutoDock VINA implicated in the PyRx 0.8 tool. Based on the ligand binding energy, 20 compounds were selected and then analyzed by AutoDock tools. Among the 20 compounds, 3 compounds were selected as high-potent anti-COVID-19.
Keywords	Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Hindawi Limited
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro)

Khalil EL Khatabi / Ilham Aanouz / Marwa Alaqarbeh / Mohammed Aziz Ajana / Tahar Lakhlifi / Mohammed Bouachrine

BioImpacts, Vol 12, Iss 2, Pp 107-

2022 Volume 113

Abstract: Introduction: The new species of coronaviruses (CoVs), SARS-CoV-2, was reported as responsible for an outbreak of respiratory disease. Scientists and researchers are endeavoring to develop new approaches for the effective treatment against of the COVID- ... ...

Abstract	Introduction: The new species of coronaviruses (CoVs), SARS-CoV-2, was reported as responsible for an outbreak of respiratory disease. Scientists and researchers are endeavoring to develop new approaches for the effective treatment against of the COVID-19 disease. There are no finally targeted antiviral agents able to inhibit the SARS-CoV-2 at present. Therefore, it is of interest to investigate the potential uses of levamisole derivatives, which are reported to be antiviral agents targeting the influenza virus. Methods: In the present study, 12 selected levamisole derivatives containing imidazo[2,1-b]thiazole were subjected to molecular docking in order to explore the binding mechanisms between these derivatives and the SARS-CoV-2 Mpro (PDB: 7BQY). The levamisole derivatives were evaluated for in silico ADMET properties for wet-lab applicability. Further, the stability of the best-docked complex was checked using molecular dynamics (MD) simulation at 20 ns. Results: Levamisole derivatives and especially molecule N°6 showed more promising docking results, presenting favorable binding interactions as well as better docking energy compared to chloroquine and mefloquine. The results of ADMET prediction and MD simulation support the potential of the molecule N°6 to be further developed as a novel inhibitor able to stop the newly emerged SARS-CoV-2. Conclusion: This research provided an effective first line in the rapid discovery of drug leads against the novel CoV (SARS-CoV-2).
Keywords	covid-19 ; sars-cov-2 ; levamisole ; molecular docking ; molecular dynamics simulation ; in silico admet ; Medicine (General) ; R5-920 ; Biology (General) ; QH301-705.5
Subject code	540
Language	English
Publishing date	2022-02-01T00:00:00Z
Publisher	Tabriz University of Medical Sciences
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents

Fatima EN-NAHLI / Halima HAJJI / Mohamed OUABANE / Mohammed Aziz AJANA / Chakib SEKATTE / Tahar LAKHLIFI / Mohammed BOUACHRINE

Arabian Journal of Chemistry, Vol 16, Iss 11, Pp 105262- (2023)

2023

Abstract: In the present study, a Molecular Docking and in silico ADMET analysis were performed to identify the possible inhibitory effect of 23 molecules, pyrazole and pyrazolines derivatives, on Escherichia coli and to predict the absorption, distribution, ... ...

Abstract	In the present study, a Molecular Docking and in silico ADMET analysis were performed to identify the possible inhibitory effect of 23 molecules, pyrazole and pyrazolines derivatives, on Escherichia coli and to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of all compounds. According to the results, every compound examined might bind to this bacterium's active site (PDB: 1FJ4). The results obtained in silico demonstrated that Only 4 (M6, M17, M19 and M20) of the 23 compounds were selected due to their inhibitory action and proximity to the important catalytic residues Thr302, Thr300, Val270, and His298 of the major protease and could be considered as orally active drug candidates due to their physical and chemical properties. The compounds M6, M17, M19 and M20 were subjected to Lipinski’s rule of five because it has the best binding affinity score in the binding study of the compound with the protein (-9.6, −9.3, −9.5, −10.3 Kcal/mol) successively. Pyrazole derivatives and the structure of pyrazolines are also effectively discussed in this paper for potential application as antibacterial agents due to their significant inhibitory activity. We were also able to predict a new potential inhibitor against a target of interest because to the result that we obtained.
Keywords	ADMET ; Escherichia coli ; Molecular Docking ; Lipinski’s rule ; Pyrazole and pyrazolines derivatives ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2023-11-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: 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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