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Computational approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as PARP-1 inhibitors targeting colon cancer

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Computational investigation of novel pyrimidine derivatives as potent FAK inhibitorsvia3D-QSAR, molecular docking, molecular dynamics simulation and retrosynthesis

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Benzo[d]imidazole anchored oxadiazole derivatives: synthesis, characterization, biological evaluation, in silico docking and ADME-T analysis

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

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Synthesis, Characterization, Computational Studies and In Vitro Biological Effects of Novel Pyrazoles, Pyridazines, Thiazoles Containing a Quinazoline Scaffold

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ChemistrySelect, 2025, 10
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Design, synthesis, characterization, and theoretical calculations, along with in silico and in vitro antimicrobial proprieties of new isoxazole-amide conjugates

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Synthesis, molecular modeling and biological significance of 3,5-bis (4‑(substituted phenyl)‑1H- pyrazole derivatives as prospective antimicrobial

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Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

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In silico and in vitro evaluation of N-heterocyclic derivatives as antimicrobials: ADMET analysis, SAR, and molecular docking

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Design, synthesis, In-vitro, In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents

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Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach

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Facile synthesis and in silico studies of benzothiazole-linked hydroxypyrazolones targeting α -amylase and α -glucosidase

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Exploring the Antimycotic Potential of Dropped Citrus Fruit Extracts as a Biopesticide Against Phytopathogenic Fungi in Rice Accompanied by Molecular Docking Studies

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Facile One‐Pot Three Component Synthesis, Characterization, and Molecular Docking Simulations of Novel α‐Aminophosphonate Derivatives Based Pyrazole Moiety as Potential Antimicrobial Agent

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In vitro and in silico evaluation of the antimicrobial and antioxidant activities of spiropyrazoline oxindole congeners

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Discovery of a New Isatin Scaffold for BCR‐ABL Tyrosine Kinase Inhibitors Using a Comprehensive Computational Approach

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ChemistrySelect, 2024, 9
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Development of piperazine conjoined 1,2,3-triazolyl-γ-propyltriethoxysilanes: Fluorometric detection of Cr3+ ions and computational study

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Biological activity of a benzene sulfonamide on perfusion pressure and coronary resistance using an isolated rat heart model

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Antimicrobial and antibiofilm activity of substituted pyrazoles: Design, synthesis and molecular docking studies

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Structure-Based Design of Potential Anti-schistosomiasis Agent Targeting SmHDAC8: An In Silico Approach Utilizing QSAR, MD Simulation and ADMET Prediction

Saudatu Chinade Ja’afaru, Adamu Uzairu, Muhammed Sani Sallau, George Iloegbulam Ndukwe, Muhammad Tukur Ibrahim and Ammar Usman Danazumi

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Design, synthesis, in-vitro and in-silico studies of chromone‐isoxazoline conjugates as anti‐bacterial agents

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Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling

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Promising Insecticidal Properties of Essential Oils from Artemisia aragonensis Lam. and Artemisia negrei L. (Asteraceae) by Targeting Gamma-Aminobutyric Acid and Ryanodine Receptor Proteins: In Vitro and In Silico Approaches

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Synthesis, characterization, mechanistic study, in-vitro and in-silico evaluation of antibacterial and antioxidant activities of novel pyrazole-pyrazoline hybrid systems

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Converting indoprofen to moderate selective COX-2 inhibitors: Design, synthesis and biological evaluation

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Bioorganic Chemistry, 2025, 162, 108593
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Context-Aware Hierarchical Fusion for Drug Relational Learning

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Synthesis, computational and biological evaluation of imidazole-pyrazole hydrazones as antitubercular agents

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Synthesis, Characterization, Antimicrobial and DFT Studies of Novel Quinolino‐Pyrazole Derivatives

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ChemistrySelect, 2024, 9
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Novel Quinazolinone–Isoxazoline Hybrids: Synthesis, Spectroscopic Characterization, and DFT Mechanistic Study

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Chemistry, 2022, 4, 969
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Designing of Pyrazole Derivatives Using 3D-QSAR, ADMET, Molecular Docking and MD Simulations for Enhanced Antibacterial Properties

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New Isoxazole Derivatives: Design, Synthesis, Crystal Structure, Antimicrobial Assessments, and In Silico Studies

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ChemistrySelect, 2025, 10
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[3+2]-Cycloaddition of Nitrile Imines to Parabanic Acid Derivatives—An Approach to Novel Spiroimidazolidinediones

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Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach

Ossama Daoui, Souad Elkhattabi and Samir Chtita

Struct Chem, 2022, 33, 1667
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2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies

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ACS Omega, 2023, 8, 44287
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Green synthesis of highly functionalized heterocyclic bearing pyrazole moiety for cancer-targeted chemo/radioisotope therapy

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BMC Chemistry, 2023, 17
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Review of the recent advances of pyrazole derivatives as selective COX-2 inhibitors for treating inflammation

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Structural Elucidation, In vitro and In silico Biological Evaluations of New Fluorinated Chalcone Derivatives for Potential Antioxidant Activity

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Design, Synthesis and Evaluation of Antifungal Activity of Pyrazoleacetamide Derivatives

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Molecular Iodine Enabled Cascade Oxidation and Annulation for the Construction of Polycyclic 5‐aroyl‐5,6‐dihydropyrazolo[1,5‐c]Quinazolines

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Asian J Org Chem, 2026, 15
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Piperidinyl linked pyrazole chalcones as potent antitubercular candidates: Experimental and computational study

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Design and Prediction of ADME/Tox Properties of Novel Magnolol Derivatives as Anticancer Agents for NSCLC Using 3D-QSAR, Molecular Docking, MOLCAD and MM-GBSA Studies

Ossama Daoui, Souad Elkhattabi and Samir Chtita

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Ligand-Based Drug Design of Novel Antimicrobials against Staphylococcus aureus by Targeting Bacterial Transcription

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IJMS, 2022, 24, 339
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New Benzofuran–Pyrazole-Based Compounds as Promising Antimicrobial Agents: Design, Synthesis, DNA Gyrase B Inhibition, and In Silico Studies

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Regioselective Cycloaddition of Nitrile Imines to 5-Methylidene-3-phenyl-hydantoin: Synthesis and DFT Calculations

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IJMS, 2023, 24, 1289
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The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials

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Unveiling the mechanism, regiochemistry and substituent effects of the [3 + 2] cycloaddition reactions of C, N-diaryl nitrile imine to ethylene derivatives from the molecular electron density theory perspective

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Computational and Theoretical Chemistry, 2023, 1230, 114393
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Synthesis, Characterization, DFT Mechanistic Study, Antimicrobial Activity, Molecular Modeling, and ADMET Properties of Novel Pyrazole-isoxazoline Hybrids

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ACS Omega, 2022, 7, 46731
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New Pyrazole‐Hydrazide Derivatives: Synthesis, Characterization, Highly Active Catecholase‐Like Catalyst, and Antibacterial Study

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ChemistrySelect, 2023, 8
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Synthesis, Anticancer Activities and Molecular Docking Studies of a Novel Class of 2-Phenyl-5,6,7,8-tetrahydroimidazo [1,2-b]pyridazine Derivatives Bearing Sulfonamides

Otmane Bourzikat, Abdelmoula El Abbouchi, Hamza Ghammaz, Nabil El Brahmi, Elmostfa El Fahime, Arnaud Paris, Richard Daniellou, Franck Suzenet, Gérald Guillaumet and Saïd El Kazzouli

Molecules, 2022, 27, 5238
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Modified oxymatrine as novel therapeutic inhibitors against Monkeypox and Marburg virus through computational drug design approaches

Md. Rezaul Islam, Suvro Biswas, Ummy Amena, Miadur Rahman, Shirmin Islam, Md. Ariful Islam, Md. Abu Saleh, Hesham M. Hassan, Ahmed Al‐Emam and Magdi E. A. Zaki

J Cellular Molecular Medi, 2024, 28
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Synthesis, crystal structure, antioxidant activity and molecular docking studies of 2-(1-(3-methyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl)malononitrile

Rachid Bouzammit, Imane Lakkab, Mohamed El fadili, Youssra Kanzouai, Mohammed Chalkha, Asmae Nakkabi, Brahim El bali, Saïd Obbade, Laurent Jouffret, Mohammed Lachkar and Ghali Al Houari

Journal of Molecular Structure, 2024, 1312, 138582
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Design and Evaluation of Piperazine‐Based CB1 Antagonists as Promising Therapeutic Candidates for Obesity Treatment

Allal Fakkahi, Khadija Zaki, Abdelkrim Guendouzi, Mohammed Aziz Ajana, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

ChemistrySelect, 2025, 10
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Insights into Novel Tetrazole-Encompassing 1,2,3-Triazoles as Antimicrobial and Anti-TB Agents: Synthesis, ADME-Tox, and In Silico Molecular Docking

P. S. Reddy, T. Sekhar, P. Thriveni, A. T. Rao, T. Giridhar, V. A. Kumar, G. Srinivasulu and P. V. V. N. Kishore

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Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies

Oussama Abchir, Ossama Daoui, Salah Belaidi, Mebarka Ouassaf, Faizan Abul Qais, Souad ElKhattabi, Said Belaaouad and Samir Chtita

J Mol Model, 2022, 28
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