QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction by Imad Hammoudan, Samir Chtita, Driss Riffi-Temsamani

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QSPR Study of the Retention/release Property of Odorant Molecules in Water Using Statistical Methods by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine

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QSPR Study of the Retention/release Property of Odorant Molecules in Water Using Statistical Methods by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine

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2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine

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Design of New Derivatives of Dimedone Molecules Using QSAR and Docking Molecular by Khaoula Mkhayar, Ossama Daoui, Rachid Haloui, Souad Elkhattabi, Samir Chtita

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QSAR Modelling of Peptidomimetic Derivatives towards HKU4-CoV 3CL^pro Inhibitors against MERS-CoV by Imad Hammoudan, Soumaya Matchi, Mohamed Bakhouch, Salah Belaidi, Samir Chtita

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Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors by Mebarka Ouassaf, Salah Belaidi, Saida Khamouli, Houmam Belaidi, Samir Chtita

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QSAR Studies of Toxicity Towards Monocytes with (1,3-benzothiazol-2-yl) amino-9-(10H)-acridinone Derivatives Using Electronic Descriptors by Samir Chtita, Majdouline Larif, Mounir Ghamali, Mohammed Bouachrine, Tahar Lakhlifi

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Identification of New Anti-SARS CoV-2 Agents through theVirtual Screening of Phytoconstituents Extracted from Moroccan Plants by Oussama Abchir, Hassan Nour, Ossama Daoui, Souad El Khattabi, Samir Chtita

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Repositioning Cannabinoids and Terpenes as Novel EGFR-TKIs Candidates for Targeted Therapy Against Cancer: A virtual screening model using CADD and biophysical simulations by Ossama Daoui, Suraj N. Mali, Kaouakeb Elkhattabi, Souad Elkhattabi, Samir Chtita

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Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations by Meriem Khedraoui, Hassan Nour, Imane Yamari, Oussama Abchir, Abdelkbir Errougui, Samir Chtita

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

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

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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 agents throug... by Ossama Daoui, Souad Elkhattabi, Samir Chtita, Rachida Elkhalabi, Hsaine Zgou, Adil Touimi Benjelloun

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An investigation of the adsorption of Congo red dye on two naturally occurring adsorbents Hydroxyapatite and Bentonite: An Experimental Analysis, DFT calculations, and Monte Carlo... by Ayoub Grouli, Anas Chraka, Yahya Bachra, M'hammed Elkouali, Samir Chtita, Mohammed Berrada

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A comprehensive computational study to explore promising natural bioactive compounds targeting glycosyltransferase MurG in Escherichia coli for potential drug development by Amneh Shtaiwi, Shafi Ullah Khan, Meriem Khedraoui, Mohd Alaraj, Abdelouahid Samadi, Samir Chtita

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Molecular dynamics simulations and FTIR spectroscopy investigations on the hydration, transport, and dielectric properties of the NaF(aq) system at various concentrations by Ayoub Lahmidi, Sanaa Rabii, Samir Chtita, Mhammed El Kouali, Mohammed Talbi, Abdelkbir Errougui

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DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

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PASS prediction, molecular docking and pharmacokinetic studies of acyl substituted bioactive galactopyranoside esters as antibacterial agents by Sarkar Mohammad Abe Kawsar, Mebarka Ouassaf, Samir Chtita, Aishi Barua Jui, Salah Belaidi

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Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives by Hassan Nour, Ossama Daoui, Oussama Abchir, Souad ElKhattabi, Salah Belaidi, Samir Chtita

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