DFT-based reactivity and combined QSAR, molecular docking of 1,2,4,5-Tetrazine derivatives as inhibitors of Pim-1 kinase

by Hazhazi, Halima, Melkemi, Nadjib, Salah, Toufik, Bouachrine, Mohammed
Published in Heliyon (2019)

In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening

by Ghaleb, Adib, Aouidate, Adnane, Bouachrine, Mohammed, Lakhlifi, Tahar, Sbai, Abdelouhid
Published in Adv Pharm Bull (2019)

Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction

by Belhassan, Assia, Zaki, Hanane, Benlyas, Mohamed, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Heliyon (2019)

Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease

by Belhassan, Assia, Chtita, Samir, Zaki, Hanane, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Bioinformation (2020)

Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

by Belhassan, Assia, En-nahli, Fatima, Zaki, Hanane, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Life Sci (2020)

2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

by Kasmi, Rania, Hadaji, Elghalia, Chedadi, Oussama, El Aissouq, Abdellah, Bouachrine, Mohammed, Ouammou, Abdelkrim
Published in Heliyon (2020)

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
Published in Beilstein J Org Chem (2015)

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
Published in Chem Cent J (2016)

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
Published in Chem Cent J (2017)

QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors

by Aouidate, Adnane, Ghaleb, Adib, Ghamali, Mounir, Chtita, Samir, Ousaa, Abdellah, Choukrad, M’barek, Sbai, Abdelouahid, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Chem Cent J (2018)

Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

by Aouidate, Adnane, Ghaleb, Adib, Ghamali, Mounir, Chtita, Samir, Ousaa, Abdellah, Choukrad, M’barek, Sbai, Abdelouahid, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in In Silico Pharmacol (2018)

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

by Chtita, Samir, Ghamali, Mounir, Ousaa, Abdellah, Aouidate, Adnane, Belhassan, Assia, Taourati, Abdelali Idrissi, Masand, Vijay Hariram, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Heliyon (2019)

Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation

by Aouidate, Adnane, Ghaleb, Adib, Chtita, Samir, Aarjane, Mohammed, Ousaa, Abdellah, Maghat, Hamid, Sbai, Abdelouahid, Choukrad, M’barek, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in J Biomol Struct Dyn (2020)

QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods

by Chtita, Samir, Belhassan, Assia, Bakhouch, Mohamed, Taourati, Abdelali Idrissi, Aouidate, Adnane, Belaidi, Salah, Moutaabbid, Mohammed, Belaaouad, Said, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Chemometr Intell Lab Syst (2021)

Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties

by Khaldan, Ayoub, Bouamrane, Soukaina, En-Nahli, Fatima, El-mernissi, Reda, El khatabi, Khalil, Hmamouchi, Rachid, Maghat, Hamid, Ajana, Mohammed Aziz, Sbai, Abdelouahid, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Heliyon (2021)