T. Lakhlifi

发表

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

M. Bouachrine, A. Belhassan, Samir CHTITA, 2017 .

Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation

M. Bouachrine, A. Aouidate, M. Choukrad, 2020, Journal of biomolecular structure & dynamics.

In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening

M. Bouachrine, A. Aouidate, T. Lakhlifi, 2019, Advanced pharmaceutical bulletin.

RHAZES: Green and Applied Chemistry 2D-QSAR studies of isatin based oxadiazole analogs as potent inhibitors of thymidine phosphorylase

M. Bouachrine, T. Lakhlifi, H. Maghat, 2018 .

Study of Pyrimidine-4-carboxamide Derivatives as HIV-1 Integrase Inhibitors Using QSAR and DFT Calculations

B. Elidrissi, M. Bouachrine, Samir CHTITA, 2018 .

QSPR and DFT Studies on the Melting Point of Carbocyclic Nitroaromatic Compounds

B. Elidrissi, M. Bouachrine, Samir CHTITA, 2017 .

Predictive modelling of the LD50 activities of coumarin derivatives using neural statistical approaches: Electronic descriptor-based DFT

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2016 .

QSPR studies of 9-aniliioacridine derivatives for their DNA drug binding properties based on density functional theory using statistical methods: Model, validation and influencing factors

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2016 .

New 1H-pyrrole-2,5-dione derivatives as efficient organic inhibitors of carbon steel corrosion in hydrochloric acid medium: Electrochemical, XPS and DFT studies

H. Vezin, M. Traisnel, B. Hammouti, 2015 .

Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] Quinazoline series compounds to understand the binding mechanism of DHFR inhibitors

M. Bouachrine, A. Aouidate, M. Choukrad, 2017 .

Inhibition of Carbon Steel Corrosion in HCl Media by Lipid Oil Melia

B. Hammouti, R. Salghi, A. Zarrouk, 2014 .

Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, In Silico Pharmacology.

Quantitative Structure–Activity Relationship Studies of Anticancer Activity for Isatin (1H-indole-2,3-dione) Derivatives Based on Density Functional Theory

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2017 .

2D-QSAR study of the anti-obesity activity for the compounds based on 2-anilino, 4-aryl pyrimidines and 2,4-diaryl 7-azaindoles using statistical methods

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2020 .

New dehydroabietic acid (DHA) derivatives with anticancer activity against HepG2 cancer cell lines as a potential drug targeting EGFR kinase domain. CoMFA study and virtual ligand-based screening

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2020, Journal of biomolecular structure & dynamics.

DFT-QSAR models to predict biological activities of carbamates, s-alkylcarbamathioates, ureas and chloroacetamides derivatives

M. Bouachrine, T. Lakhlifi, M. Larif, 2013 .

Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022, Structural Chemistry.

Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, Molecular docking, Molecular dynamics simulations and MM-GBSA free energy

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022 .

DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

M. Bouachrine, T. Lakhlifi, A. Sbai, 2021, Turkish Computational and Theoretical Chemistry.

Combining DFT and QSAR computation for predicting the soil sorption coefficients of substituted phenols and anilines

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2016 .

Combining DFT and QSAR result for predicting the toxicity of a series of substituted phenols

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2014 .

Toxicity in-vivo of nitro-aromatic compounds: DFT and QSAR results

B. Elidrissi, M. Bouachrine, Samir CHTITA, 2014 .

QSAR Modeling of the toxicity of pI50 pyrazines derived by electronic parameters obtained by DFT.

M. Bouachrine, T. Lakhlifi, R. Hmamouchi, 2014 .

Biological activity of molecules based on benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE). Predicting by combining DFT and QSAR calculations.

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2014 .

Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach

M. Bouachrine, A. Belhassan, Samir CHTITA, 2021, Computers in Biology and Medicine.

MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2021 .

Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations

Faizan Abul Qais, M. Bouachrine, A. Belhassan, 2022, Journal of King Saud University - Science.

Binding affinities (AhR) of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) study combining DFT and QSAR results

M. Bouachrine, T. Lakhlifi, R. Hmamouchi, 2014 .

Non-fullerene acceptor IDIC based on indacinodithiophene used as an electron donor for organic solar cells: A computational study

M. Bouachrine, Savaş Kaya, T. Lakhlifi, 2021, Journal of Molecular Liquids.

QSAR study of N-substituted oseltamivir derivatives as potent avian influenza virus H5N1 inhibitors using quantum chemical descriptors and statistical methods

M. Bouachrine, A. Aouidate, A. Belhassan, 2020 .

3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2020, Journal of Chemistry.

3D-QSAR and molecular docking analysis of the in vitro β-glucuronidase inhibitory activity of N-benzyl Deoxynojirimycin derivatives

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2020 .

Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, Structural Chemistry.

Structural basis of pyrazolopyrimidine derivatives as CAMKIIδ kinase inhibitors: insights from 3D QSAR, docking studies and in silico ADMET evaluation

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, Chemical Papers.

QSAR studies on PIM1 and PIM2 inhibitors using statistical methods: a rustic strategy to screen for 5-(1H-indol-5-yl)-1,3,4-thiadiazol analogues and predict their PIM inhibitory activity

M. Bouachrine, A. Aouidate, M. Choukrad, 2017, Chemistry Central Journal.

New materials based on acridine: Correlation structure – properties and optoelectronic applications.

M. Bennani, M. Bouachrine, Samir CHTITA, 2014 .

QSAR Study of (5-Nitroheteroaryl-1,3,4-thiadiazole-2- yl)piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents

B. Elidrissi, M. Bouachrine, A. Aouidate, 2018, Chemical Science Transactions.

Predicting biological activity of anticancer molecules 3-aryl-4-hydroxyquinolin-2-(1H)-one by DFT-QSAR models.

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2013 .

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

M. Bouachrine, A. Aouidate, A. Belhassan, 2019, Heliyon.

Quantitative structure–activity relationship studies of dibenzo[a,d]cycloalkenimine derivatives for non-competitive antagonists of N-methyl-d-aspartate based on density functional theory with electronic and topological descriptors

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2015 .

In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2022, Structural Chemistry.

Photolabelling of D‐β‐hydroxybutyrate apodehydrogenase with azidoaryl phospholipids

T. Lakhlifi, M. S. El Kebbaj, N. Latruffe, 1985, FEBS letters.

Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2022, Computers in Biology and Medicine.

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

M. Bouachrine, T. Lakhlifi, A. Sbai, 2022, RSC advances.

Electronic and photovoltaic properties of new materials based on imidazo[1.2-a]pyrazine. Computational investigations.

M. Bouachrine, L. Bejjit, Samir CHTITA, 2013 .

Chemical Composition and In Silico Acetylcholinesterase Inhibitory Activity of Essential Oils of Six Apiaceae Species from South-East Morocco

M. Bouachrine, M. Choukrad, T. Lakhlifi, 2022, Biointerface Research in Applied Chemistry.

Computational study of quinoline-based thiadiazole compounds as potential antileishmanial inhibitors

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022, New Journal of Chemistry.

Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2022, Structural Chemistry.

Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022, Molecular Simulation.

RHAZES: Green and Applied Chemistry Statistical QSAR investigations using QSAR techniques to study Aminopyrimidine-Based CXCR4 antagonists

M. Bouachrine, T. Lakhlifi, A. Sbai, 2022 .

Biological activities of triazine derivatives. Combining DFT and QSAR results

M. Bouachrine, A. Elmidaoui, T. Lakhlifi, 2017 .

QSAR ─ DFT Investigations to Predict Olfactive Threshold Relationships for Pyrazine Derivatives

M. Bouachrine, T. Lakhlifi, F. Guenoun, 2016 .

Novel Eubacterium rectale inhibitor from Coriandrum sativum L. for possible prevention of colorectal cancer: a computational approach

Ashutosh Kumar Singh, M. Bouachrine, Shashank Kumar, 2022, Journal of biomolecular structure & dynamics.

The inhibitory activity of aldose reductase of flavonoid compounds: Combining DFT and QSAR calculations

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2016 .

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

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2019, Heliyon.

QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods

S. Belaaouad, M. Bouachrine, A. Aouidate, 2021, Chemometrics and Intelligent Laboratory Systems.

3D-QSAR modeling, molecular docking and ADMET properties of benzothiazole derivatives as α-glucosidase inhibitors

M. Bouachrine, T. Lakhlifi, H. Maghat, 2021 .

Identification of Novel Indole Derivatives as Potent α-Amylase Inhibitors for the Treatment of Type-II Diabetes Using in-Silico Approaches

Ashutosh Kumar Singh, M. Bouachrine, Shashank Kumar, 2022, Biointerface Research in Applied Chemistry.

In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling

M. Bouachrine, A. Belhassan, Samir CHTITA, 2022, Journal of Molecular Structure.

Integrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors

A. Singh, M. Bouachrine, Shashank Kumar, 2021, Turkish journal of chemistry.

Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking Screening.

M. Bouachrine, A. Aouidate, A. Belhassan, 2020, Combinatorial chemistry & high throughput screening.

Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis

Samir Chtita, Mohammed Bouachrine, Tahar Lakhlifi, 2016 .

3D-QSAR Studies of Isatin Derivatives with Anti-Cancer In Vitro: AdvancedCoMFA, CoMSIA and Docking Methods

B. Elidrissi, M. Bouachrine, A. Aouidate, 2017 .

Substituent effect on the chemical behaviour of some carbonyl compounds and ketals with 1-ethoxy-3-trimethylsilylprop-1-yne

D. Zakarya, T. Lakhlifi, M. Samih, 1994 .

Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2020, Journal of biomolecular structure & dynamics.

3D-QSAR modeling and molecular docking studies on a series of 2,5 disubstituted 1,3,4-oxadiazoles

M. Bouachrine, A. Aouidate, T. Lakhlifi, 2017 .

2D- and 3D-QSRR Studies of Linear Retention Indices for Volatile Alkylated Phenols

M. Bouachrine, A. Belhassan, Samir CHTITA, 2019 .

3D-QSAR Modeling and Molecular Docking Studies on a Series of 1,2,4 Triazole Containing Diarylpyrazolyl Carboxamide as CB1 Cannabinoid Receptor Ligand

M. Bouachrine, A. Aouidate, T. Lakhlifi, 2017 .

In silico analysis of 3D QSAR and Molecular Docking studies to discover new thiadiazole-thiazolone derivatives as mitotic kinesin Eg5 inhibition

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021 .

Rational design of novel potential EGFR inhibitors by 3D-QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetics studies

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2022, Chemical Data Collections.

HQSAR, CoMFA, CoMSIA Docking Studies and Simulation MD on Quinazolines/Quinolines Derivatives for DENV Virus Inhibitory Activity

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022, Chemistry Africa.

Organic materials based with D– π –A structure based on thiophene and anthracene for application in dye-sensitized solar cells

R. Kacimi, M. Bouachrine, T. Lakhlifi, 2021 .

Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease

Dongqing Wei, M. Bouachrine, T. Lakhlifi, 2021, Journal of Molecular Modeling.

Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021, Turkish Computational and Theoretical Chemistry.

In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies

M. Bouachrine, T. Lakhlifi, H. Maghat, 2021, Journal of Molecular Structure.

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.

Mohammed Bouachrine, Tahar Lakhlifi, Moulay Ahfid El Alaouy, 2021 .

2D-QSAR study for a series of compounds including the basic molecule [1,2,4] Triazolo [1,5-a] pyrimidine, having anticancer activity

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021 .

Molecular Docking and Molecular Dynamics Studies of SARS-CoV-2 Inhibitors: Crocin, Digitoxigenin, Beta-Eudesmol and Favipiravir: Comparative Study

M. Bouachrine, L. Mendoza-Huizar, A. Belhassan, 2021, Biointerface Research in Applied Chemistry.

Design of new 3, 5-disubstituted indole as hematological anticancer agents using 3D-QSAR, molecular docking and drug-likeness studies

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021 .

QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, Chemistry Central Journal.

3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase

Mohammed Bouachrine, Tahar Lakhlifi, Adnane Aouidate, 2018, Comput. Biol. Chem..

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

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021, BioImpacts : BI.

Quantitative Structure–Activity Relationship (QSAR) Studies of Some Glutamine Analogues for Possible Anticancer Activity

B. Elidrissi, M. Bouachrine, Samir CHTITA, 2018, International Journal of Scientific Research in Environmental Science and Toxicology.

Antibacterial study of 3-(2-amino-6-phenylpyrimidin-4-yl)-N-cyclopropyl-1-methyl-1H-indole-2-carboxamide derivatives: CoMFA, CoMSIA analyses, molecular docking and ADMET properties prediction

M. Bouachrine, A. Aouidate, A. Belhassan, 2019, Journal of Molecular Structure.

QSARs for toxicity of DDT-type analogs using neural network.

D. Zakarya, T. Lakhlifi, D Zakarya, 1997, SAR and QSAR in environmental research.

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

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2021 .

Investigation of indirubin derivatives: a combination of 3D-QSAR, molecular docking, and ADMET towards the design of new DRAK2 inhibitors

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, Structural Chemistry.

Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Comput. Biol. Chem..

In Silico Investigation on the Beneficial Effects of Medicinal Plants on Diabetes and Obesity: Molecular Docking, Molecular Dynamic Simulations, and ADMET Studies

M. Bouachrine, T. Lakhlifi, K. Tabti, 2021, Biointerface Research in Applied Chemistry.

Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties

M. Bouachrine, T. Lakhlifi, H. Maghat, 2021, Heliyon.

Analysis of structure-toxicity relationships for a series of amide herbicides using statistical methods and neural network.

D. Zakarya, T. Lakhlifi, D Zakarya, 1996, SAR and QSAR in environmental research.

3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2023, Journal of biomolecular structure & dynamics.

CHEMICAL COMPOSITION OF THE ESSENTIAL OIL OF ARTEMISIA HERBA ALBA (ASSO) POPULATIONS

T. Lakhlifi, S. Chakir, A. Amechrouq, 2009 .

2D-QSAR modeling of novel pleconaril derivatives (isoxazole-based molecules) as antiviral inhibitors against Coxsackievirus B3 (CVB3)

M. Bouachrine, T. Lakhlifi, H. Maghat, 2021 .

In silico design of novel Pyrazole derivatives containing thiourea skeleton as anti-cancer agents using: 3D QSAR, Drug-Likeness studies, ADMET prediction and molecular docking

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2021 .

2D and 3D-QSAR/CoMSIA Comparative Study On a Series of Thiazole Derivatives as SDHI Inhibitors

M. Bouachrine, T. Lakhlifi, H. Maghat, 2020 .

QSAR Study of New Compounds Based on 1,2,4-Triazole as Potential Anticancer Agents

M. Bouachrine, A. Aouidate, A. Belhassan, 2020 .

Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, In Silico Pharmacology.

Combining DFT and QSAR computation to predict the interaction of flavonoids with the GABA (A) receptor using electronic and topological descriptors

M. Bouachrine, A. Aouidate, Samir CHTITA, 2017 .

QSAR analysis of the toxicity of phenols and thiophenols using MLR and ANN

B. Elidrissi, M. Bouachrine, Samir CHTITA, 2017 .

Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods

M. Bouachrine, A. Aouidate, M. Choukrad, 2016 .

QSAR Studies of the Inhibitory Activity of a Series of Substituted Indole and Derivatives Againt Isoprenylcysteine Carboxyl Methyltransferase ( Icmt )

M. Bouachrine, Samir CHTITA, T. Lakhlifi, 2017 .

High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II

M. Bouachrine, T. Lakhlifi, Soukayna Baammi, 2022, Journal of biomolecular structure & dynamics.

Assessment of asthma treatment against SARS CoV-2 by using a computer approach

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2021, E3S Web of Conferences.

3D-QSAR and Molecular Docking Studies of p-Aminobenzoic Acid Derivatives to Explore the Features Requirements of Alzheimer Inhibitors

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2020, Orbital: The Electronic Journal of Chemistry.

Designing of Novel Potential Inhibitors of a-amylase by 3D-QSAR Modeling and Molecular Docking Studies

M. Bouachrine, T. Lakhlifi, M. A. Ajana, 2020, Journal of the Turkish Chemical Society Section A: Chemistry.

In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling

M. Bouachrine, T. Lakhlifi, H. Maghat, 2022, Molecular Diversity.

Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Journal of biomolecular structure & dynamics.

Study of interactions between odorant molecules and the hOR1G1 olfactory receptor by molecular modeling

M. Bouachrine, A. Belhassan, Samir CHTITA, 2017 .

Computational Exploration of the Structural Requirements of Triazole Derivatives as Colchicine Binding Site Inhibitors

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, ChemistrySelect.

Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease

M. Bouachrine, A. Belhassan, Samir CHTITA, 2020, Bioinformation.

Quantitative structure - toxicity relationship studies of aromatic aldehydes to Tetrahymena pyriformis base d on electronic and topological descriptors

B. Elidrissi, M. Bouachrine, A. Aouidate, 2018 .

Molecular Docking and 3D-QSAR Studies on 7-azaindole Derivatives as Inhibitors of Trk A: A Strategic Design in Novel Anticancer Agents

M. Bouachrine, A. Aouidate, M. Choukrad, 2018, Letters in Drug Design & Discovery.

Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD simulation techniques.

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Journal of biomolecular structure & dynamics.

Computational and Retrosynthetic Investigation of Isoxazole‐Bearing Chalcones as Antioxidant Activate Compounds

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, ChemistrySelect.

Computational Investigation of Isoxazole‐Based Molecules as Potential Drug‐Resistant Anti‐Tuberculosis H37Rv.

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, ChemistrySelect.

Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2020, Life Sciences.

Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach.

M. Bouachrine, T. Lakhlifi, A. Sbai, 2023, Journal of molecular graphics & modelling.

D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers

M. Bouachrine, T. Lakhlifi, A. Sbai, 2023, Journal of Molecular Structure.

Nonlinear optical response of D-π-A chromophores based on benzoxazin: quantum modification of π‑spacer

T. Lakhlifi, A. Sbai, T. Abram, 2022, Current Chemistry Letters.

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

M. Bouachrine, T. Lakhlifi, A. Sbai, 2023, Advanced Theory and Simulations.

QSPR Study of the Retention/Release Property of Odorant Molecules in Water, Dairy and Pectin gels

M. Bouachrine, A. Belhassan, Samir CHTITA, 2019, Materials Today: Proceedings.

QSPR Study of the Retention/release Property of Odorant Molecules in Water Using Statistical Methods

M. Bouachrine, A. Belhassan, Samir CHTITA, 2017 .

3D-QSTR study of the aquatic toxicity of phenol derivatives to Chlorella Vulgaris

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2021, International Journal of Probiotics and Dietetics.

Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Structural Chemistry.

Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox.

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Journal of biomolecular structure & dynamics.

Structure activity and prediction of biological activities of compound (2-methyl-6-phenylethynylpyridine) derivatives relationships rely on electronic and topological descriptors.

M. Bouachrine, T. Lakhlifi, R. Hmamouchi, 2014 .

In-Silico Investigation of Osimertinib Based Compounds as Potential Double Mutant EGFR Kinase Inhibitors Against H1975 Cell Line: Integrating QSAR Modeling, Molecular Docking, MD Simulations, and ADME/Tox Studies

M. Bouachrine, M. Choukrad, T. Lakhlifi, 2023, Chemistry Africa.

Studies of two different cancer cell lines activities (MDAMB-231 and SK-N-SH) of imidazo(1,2-a)pyrazine derivatives by combining DFT and QSAR results

Samir CHTITA, T. Lakhlifi, M. Ghamali, 2013 .

Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular, molecular dynamics, free energy calculations, and pharmacokinetics /toxicity studies

M. Bouachrine, T. Lakhlifi, H. Maghat, 2023, Journal of Molecular Structure.

Computational investigation of novel pyrimidine derivatives as potent FAK inhibitors via 3D-QSAR, molecular docking, molecular dynamics simulation and retrosynthesis

M. Bouachrine, M. Choukrad, T. Lakhlifi, 2023, New Journal of Chemistry.

Structure-odor relationship in pyrazines and derivatives: a physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, Molecular Docking, ADME-Tox and Molecular Dynamics

M. Bouachrine, T. Lakhlifi, A. Sbai, 2023, Arabian Journal of Chemistry.

A computational predicting of possible inhibitors of the main SARS-CoV-2 protease found in Algerian herbal medicines

M. Bouachrine, A. Belhassan, T. Lakhlifi, 2023, Revista Colombiana de Química.

3D-QSAR, molecular docking, ADMET, simulation dynamic, and retrosynthesis studies on new styrylquinolines derivatives against breast cancer

T. Lakhlifi, A. Sbai, M. A. Ajana, 2024, Open Chemistry.

From farm to pharma: Investigation of the therapeutic potential of the dietary plants Apium graveolens L., Coriandrum sativum, and Mentha longifolia, as AhR modulators for Immunotherapy.

A. Guendouzi, T. Lakhlifi, A. Sbai, 2024, Computers in biology and medicine.

Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies

T. Lakhlifi, H. Maghat, A. Sbai, 2024, Arabian Journal of Chemistry.

Computational Integration for Antifungal 1,2,4-Triazole Inhibitors Design: QSAR, Molecular Docking, Molecular Dynamics Simulations, ADME/Tox, and Retrosynthesis Studies

T. Lakhlifi, H. Maghat, A. Sbai, 2024, Chemical Physics Impact.

Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis studies

T. Lakhlifi, H. Maghat, A. Sbai, 2024, Arabian Journal of Chemistry.

Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation

A. Guendouzi, T. Lakhlifi, A. Sbai, 2024, Computers in Biology and Medicine.