| QSAR, molecular docking and ADMET properties in silico studies of novel 4, 5, 6, 7-tetrahydrobenzo [D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor … O Daoui, S Elkhattabi, S Chtita, R Elkhalabi, H Zgou, AT Benjelloun Heliyon 7 (7), 2021 | 67 | 2021 |
| Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies O Abchir, O Daoui, S Belaidi, M Ouassaf, FA Qais, S ElKhattabi, ... Journal of Molecular Modeling 28 (4), 106, 2022 | 45 | 2022 |
| Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation A Slimi, M Hachi, A Fitri, AT Benjelloun, S Elkhattabi, M Benzakour, ... Journal of Photochemistry and Photobiology A: Chemistry 398, 112572, 2020 | 42 | 2020 |
| New small organic molecules based on thieno [2, 3-b] indole for efficient bulk heterojunction organic solar cells: a computational study M Hachi, A Slimi, A Fitri, S ElKhattabi, AT Benjelloun, M Benzakour, ... Molecular Physics 118 (8), e1662956, 2020 | 41 | 2020 |
| Design, synthesis, characterization, in vitro screening, molecular docking, 3D-QSAR, and ADME-Tox investigations of novel pyrazole derivatives as antimicrobial agents M Chalkha, M Akhazzane, FZ Moussaid, O Daoui, A Nakkabi, ... New Journal of Chemistry 46 (6), 2747-2760, 2022 | 37 | 2022 |
| A computer-aided drug design approach to explore novel type II inhibitors of c-Met receptor tyrosine kinase for cancer therapy: QSAR, molecular docking, ADMET and molecular … O Daoui, H Nour, O Abchir, S Elkhattabi, M Bakhouch, S Chtita Journal of Biomolecular Structure and Dynamics 41 (16), 7768-7785, 2023 | 36 | 2023 |
| 3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents O Daoui, N Mazoir, M Bakhouch, M Salah, A Benharref, ... Structural Chemistry 33 (4), 1063-1084, 2022 | 36 | 2022 |
| Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives H Nour, O Daoui, O Abchir, S ElKhattabi, S Belaidi, S Chtita Heliyon 8 (12), 2022 | 30 | 2022 |
| 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 … O Daoui, S Elkhattabi, S Chtita Structural Chemistry 33 (5), 1667-1690, 2022 | 27 | 2022 |
| Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers S ElKhattabi, M Hachi, A Fitri, AT Benjelloun, M Benzakour, M Mcharfi, ... Journal of molecular modeling 25, 1-9, 2019 | 24 | 2019 |
| DFT and TD-DFT studies of the π-bridge influence on the photovoltaic properties of dyes based on thieno [2, 3-b] indole M Hachi, S El Khattabi, A Fitri, AT Benjelloun, M Benzakour, M Mcharfi, ... J. Mater. Environ. Sci 9 (4), 1200-1211, 2018 | 24 | 2018 |
| On the electronic structure and spectroscopy of the ScN molecule A Daoudi, S Elkhattabi, G Berthier, JP Flament Chemical physics 230 (1), 31-44, 1998 | 24 | 1998 |
| Molecular Design of D-π-A-A Organic Dyes Based on Triphenylamine Derivatives with Various Auxiliary Acceptors for High Performance DSSCs A Slimi, A Fitri, A Touimi Benjelloun, S Elkhattabi, M Benzakour, M Mcharfi, ... Journal of Electronic Materials 48, 4452-4462, 2019 | 23 | 2019 |
| Rational design of novel pyridine-based drugs candidates for lymphoma therapy O Daoui, S Elkhattabi, S Chtita Journal of Molecular Structure 1270, 133964, 2022 | 21 | 2022 |
| Exploration of Cannabis constituents as potential candidates against diabetes mellitus disease using molecular docking, dynamics simulations and ADMET investigations O Abchir, O Daoui, H Nour, I Yamari, S Elkhattabi, A Errougui, S Chtita Scientific African 21, e01745, 2023 | 20 | 2023 |
| Cyclohexane-1, 3-dione derivatives as future therapeutic agents for NSCLC: QSAR modeling, in silico ADME-Tox properties, and structure-based drug designing approach O Daoui, S Elkhattabi, M Bakhouch, S Belaidi, RR Bhandare, AB Shaik, ... ACS omega 8 (4), 4294-4319, 2023 | 20 | 2023 |
| 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 O Daoui, S Elkhattabi, S Chtita Letters in Drug Design & Discovery 20 (5), 545-569, 2023 | 19 | 2023 |
| Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties M Souilah, M Hachi, A Fitri, AT Benjelloun, S El Khattabi, M Benzakour, ... Research on Chemical Intermediates 47 (2), 875-893, 2021 | 19 | 2021 |
| DFT, DFTB and TD-DFT theoretical investigations of π-conjugated molecules based on thieno [2, 3-b] indole for dye-sensitized solar cell applications R El Mouhi, A Slimi, A Fitri, AT Benjelloun, S ElKhattabi, M Benzakour, ... Physica B: Condensed Matter 636, 413850, 2022 | 17 | 2022 |
| Structure‐based Virtual Screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates α‐amylase inhibitors O Abchir, I Yamari, H Nour, O Daoui, S ElKhattabi, A Errougui, S Chtita ChemistrySelect 8 (26), e202301092, 2023 | 15 | 2023 |
