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
Published 2020-08-01

QSPR Study of the Retention/release Property of Odorant Molecules in Water Using Statistical Methods

by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine
Published 2017-10-01

2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods

by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine
Published 2019-06-01

QSPR study of the retention/release property of odorant molecules in pectin gels using statistical methods

by Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine
Published 2017-11-01

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
Published 2021-06-01

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
Published 2021-03-01

QSAR analysis of the toxicity of phenols and thiophenols using MLR and ANN

by Mounir Ghamali, Samir Chtita, Abdellah Ousaa, Bouhya Elidrissi, Mohammed Bouachrine, Tahar Lakhlifi
Published 2017-01-01

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
Published 2016-07-01

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
Published 2016-07-01

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
Published 2021-07-01

Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2

by Mebarka Ouassaf, Salah Belaidi, Muneerah Mogren Al Mogren, Samir Chtita, Shafi Ullah Khan, Thet Thet Htar
Published 2021-03-01

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 Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Samir Chtita, M’barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Published 2017-05-01

QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors

by Samir Chtita, Mounir Ghamali, Abdellah Ousaa, Adnane Aouidate, Assia Belhassan, Abdelali Idrissi Taourati, Vijay Hariram Masand, Mohammed Bouachrine, Tahar Lakhlifi
Published 2019-03-01