The inhibitory activity of aldose reductase of flavonoid compounds: Combining DFT and QSAR calculations by Ghamali, Mounir, Chtita, Samir, Hmamouchi, Rachid, Adad, Azeddine, Bouachrine, Mohammed, Lakhlifi, Tahar

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Homology modeling, virtual screening, molecular docking, molecular dynamic (MD) simulation, and ADMET approaches for identification of natural anti-Parkinson agents targeting MAO-B... by El Aissouq, Abdellah, Bouachrine, Mohammed, Ouammou, Abdelkrim, Khalil, Fouad

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Assessment of asthma treatment against SARS CoV-2 by using a computer approach by Hajji, Halima, El Khatabi, Khalil, Zaki, Hanane, En-nahli, Fatima, Hajji, Lhossain, Lakhlifi, Tahar, Ajana, Mohammed Aziz, Bouachrine, Mohammed

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Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Anal... by Chtita, Samir, Ghamali, Mounir, Hmamouchi, Rachid, Elidrissi, Bouhya, Bourass, Mohamed, Larif, Majdouline, Bouachrine, Mohammed, Lakhlifi, Tahar

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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... by Belhassan, Assia, Chtita, Samir, Zaki, Hanane, Alaqarbeh, Marwa, Alsakhen, Nada, Almohtaseb, Firas, Lakhlifi, Tahar, Bouachrine, Mohammed

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Organic Compounds Based on (E)-N-Aryl-2-ethene-sulfonamide as Microtubule Targeted Agents in Prostate Cancer: QSAR Study by Hadaji, El Ghalia, Bourass, Mohamed, Ouammou, Abdelkarim, Bouachrine, Mohammed

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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 ac... by Aouidate, Adnane, Ghaleb, Adib, Ghamali, Mounir, Chtita, Samir, Choukrad, M’barek, Sbai, Abdelouahid, Bouachrine, Mohammed, Lakhlifi, Tahar

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Towards potential inhibitors of COVID-19 main protease Mpro by virtual screening and molecular docking study by Soumia, Moujane, Hanane, Zaki, Benaissa, Moualij, Younes, Filali Zegzouti, Chakib, Alem, Mohammed, Bouachrine, Mohamed, Benlyas

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DFT Study of Polythiophene Energy Band Gap and Substitution Effects by Bouzzine, Si. Mohamed, Salgado-Morán, Guillermo, Hamidi, Mohamed, Bouachrine, Mohammed, Pacheco, Alison Geraldo, Glossman-Mitnik, Daniel

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Tetrathiafulvalene-based azine ligands for anion and metal cation coordination by Ayadi, Awatef, El Alamy, Aziz, Alévêque, Olivier, Allain, Magali, Zouari, Nabil, Bouachrine, Mohammed, El-Ghayoury, Abdelkrim

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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 targetin... by Zrinej, Jamal, Elmchichi, Larbi, Alaqarbeh, Marwa, Lakhlifi, Tahar, Bouachrine, Mohammed

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Predictive modelling of the LD50 activities of coumarin derivatives using neural statistical approaches: Electronic descriptor-based DFT by Hmamouchi, Rachid, Larif, Majdouline, Chtita, Samir, Adad, Azeddine, Bouachrine, Mohammed, Lakhlifi, Tahar

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Quantitative structure-activity relationships analysis, homology modeling, docking and molecular dynamics studies of triterpenoid saponins as Kirsten rat sarcoma inhibitors by Stitou, Mourad, Toufik, Hamid, Bouachrine, Mohammed, Lamchouri, Fatima

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In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies by Tabti, Kamal, Elmchichi, Larbi, Sbai, Abdelouahid, Maghat, Hamid, Bouachrine, Mohammed, Lakhlifi, Tahar, Ghosh, Arabinda

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Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach by Belhassan, Assia, Zaki, Hanane, Chtita, Samir, Alaqarbeh, Marwa, Alsakhen, Nada, Benlyas, Mohamed, Lakhlifi, Tahar, Bouachrine, Mohammed

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DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells by Bourass, Mohamed, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed, Hamidi, Mohammed, Bouzzine, Si Mohamed, Bouachrine, Mohammed

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Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular, molecular dyna... by Tabti, Kamal, Abdessadak, Oumayma, Sbai, Abdelouahid, Maghat, Hamid, Bouachrine, Mohammed, Lakhlifi, Tahar

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Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation by Slimi, Ahmed, Hachi, Mohamed, Fitri, Asmae, Benjelloun, Adil Touimi, Elkhattabi, Souad, Benzakour, Mohammed, Mcharfi, Mohammed, Khenfouch, Mohammed, Zorkani, Izeddine, Bouachrine, Mohammed

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Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches by Tabti, Kamal, Ahmad, Iqrar, Zafar, Imran, Sbai, Abdelouahid, Maghat, Hamid, Bouachrine, Mohammed, Lakhlifi, Tahar

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Theoretical investigation of new thiazolothiazole-based D-π-A organic dyes for efficient dye-sensitized solar cell by Fitri, Asmae, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed, Hamidi, Mohammed, Bouachrine, Mohammed

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