Samir Chtita

MRC Laboratory of Molecular Biology — United Kingdom

Computer Science · Physical Sciences

36h-index3.8kcitations306works4.72yr avg

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Research Topics

Computational Drug Discovery Methods(158), Synthesis and biological activity(117), Cholinesterase and Neurodegenerative Diseases(23), Click Chemistry and Applications(20), Free Radicals and Antioxidants(19)

Publications306 total

Concentration effects on the structural, transport, and dielectric properties of the energy storage system {NaBF4 – dimethyl sulfoxide} used in sodium-ion battery technology: A molecular dynamics approach and DFT method

Journal of Molecular Liquids·2026

Temperature influence on the solvation, transport, and dielectric properties of the {NaPF₆–dimethyl sulfoxide} electrolyte system used in sodium-ion battery technology: A molecular dynamics approach and DFT study

Chemical Thermodynamics and Thermal Analysis·2026Open Access

First-principles insights into lead-free double perovskites X2SbAgBr6 (X = Li, Na, K) for sustainable optoelectronic applications

2 cited

Scientific African·2026· 2 citedOpen Access

Molecular dynamics simulations and spectroscopic study of the microstructural solvation shells, transport, and dielectric properties of the {K2CO3–H2O} system at various concentrations

Journal of Molecular Modeling·2026

Structure-Based Virtual Screening and In Silico Evaluation of Marine Algae Metabolites as Potential α-Glucosidase Inhibitors for Antidiabetic Drug Discovery

Pharmaceuticals·2026Open Access

Molecular Dynamics Simulations and Spectroscopic Investigation of the Hydration, Dynamic, and Dielectric Properties of the {Na 2 CO 3 –H 2 O} System at 298.15 K across Various Concentrations

The Journal of Physical Chemistry B·2026

Advancing Drug Discovery through Molecular Dynamics Simulations: A Comprehensive Approach

BENTHAM SCIENCE PUBLISHERS eBooks·2025

Predicting Antiviral Inhibitory Activity of Dihydrophenanthrene Derivatives Using Image-Derived 3D Discrete Tchebichef Moments: A Machine Learning-Based QSAR Approach

Biophysica·2025Open Access

Ab initio study of the structural, electronic, and optical properties of fluoro-double perovskites A2SbAgF6 (A = Li, K, Rb) for photovoltaic and optoelectronic applications

3 cited

Next Materials·2025· 3 citedOpen Access

Computational identification of Azadirachta indica compounds targeting trypanothione reductase in Leishmania infantum

Bioinformatics Advances·2025Open Access

Investigation of the temperature effect on the lithium-based energy storage system {LiBF₄ + γ-butyrolactone} using the molecular dynamics approach and the DFT method

Chemical Thermodynamics and Thermal Analysis·2025Open Access

Design, Synthesis, and Evaluation of Pyrrole-Based Selective MAO-B Inhibitors with Additional AChE Inhibitory and Neuroprotective Properties Identified via Virtual Screening

Pharmaceuticals·2025Open Access

Synthesis, biological evaluation and molecular docking of podophyllotoxin-conjugated pentacyclic triterpenoids as novel anticancer agents

1 cited

Journal of Molecular Structure·2025· 1 cited

Synthesis, Characterization, and Biological Evaluations of Eugenol–Amide Hybrids as Promising Antimicrobial Agents: Experimental and Computational Approaches

Chemistry & Biodiversity·2025

Exploring Drug Repurposing for Influenza A (H3N2) Virus: A Computational Approach to Identifying Commercialized Drugs Targeting Hemagglutinin, Neuraminidase, and Nucleoprotein

1 cited

Journal of Chemical Information and Modeling·2025· 1 cited

Quantum chemical and molecular modeling approaches for repurposing anticoagulants against SARS-CoV-2 main protease

1 cited

Chemical Product and Process Modeling·2025· 1 cited

Synergistic Computational Techniques For Discovery of Novel Benzylidene-2,4-thiazolidinedione Derivatives as PTP1B Inhibitors

Journal of Computational Biophysics and Chemistry·2025

Design, Synthesis, and In Vitro, and In Silico Evaluation of N2‐ and/or C5‐Substituted Pyrazolo[4′,3′:5,6]Pyrano[2,3‐ d ]Pyrimidine Derivatives as Promising Anticancer Agents Targeting Leukemia and Breast Cancer

ChemistrySelect·2025

Synthesis, Characterization, In Vitro and In Silico α‐Amylase Inhibitory Activity of 2,6‐Di(1,3,4‐Oxadiazol‐2‐Yl)Pyridine Derivatives

ChemistrySelect·2025

Computational Discovery of Natural Dual Inhibitors Targeting SARS‐CoV‐2 Main and Papain‐Like Proteases

1 cited

ChemistrySelect·2025· 1 cited

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Frequent Co-authors

Mohammed Bouachrıne(17), Salah Belaıdı(16), Tahar Lakhlifi(16), Oussama Abchır(14), Hassan Nour(13), Ossama Daouı(11), Mohamed Bakhouch(11), Souad Elkhattabi(10), Mounir Ghamali(9), Faizan Abul Qais(8), Mebarka Ouassaf(8), Imane Yamari(8), Assia Belhassan(7), Adnane Aouidate(7), Abdelkbir Errougui(6), Saïd Belaaouad(5), Mohamed El Yazidi(5), Abdellah Ousaa(5), Mohammed Chalkha(4), Asmae Nakkabi(4)