Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking and Virtual Screening
Chtita, Samir, Belhassan, Assia, Aouidate, Adnane, Belaidi, Salah, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Combinatorial chemistry & high throughput screening (01.01.2021)
Published in Combinatorial chemistry & high throughput screening (01.01.2021)
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Journal Article
Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies
Tabti, Kamal, Sbai, Abdelouahid, Maghat, Hamid, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Structural chemistry (01.02.2024)
Published in Structural chemistry (01.02.2024)
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Journal Article
Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking
Tabti, Kamal, Sbai, Abdelouahid, Maghat, Hamid, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Arabian journal of chemistry (01.01.2024)
Published in Arabian journal of chemistry (01.01.2024)
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Journal Article
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy
Tabti, Kamal, Baammi, Soukayna, ElMchichi, Larbi, Sbai, Abdelouahid, Maghat, Hamid, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Structural chemistry (01.08.2022)
Published in Structural chemistry (01.08.2022)
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Journal Article
Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus
Abdessadak, Oumayma, Kandwal, Pankaj, Alaqarbeh, Marwa, Tabti, Kamal, Sbai, Abdelouahid, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Journal of molecular modeling (01.01.2024)
Published in Journal of molecular modeling (01.01.2024)
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Journal Article
3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents
Bouachrine, Mohammed, Lakhlifi, Tahar, Belhassan, Assia, ElMchichi, Larbi
Published in Journal of chemistry (2020)
Published in Journal of chemistry (2020)
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Journal Article
Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox
Abdessadak, Oumayma, Alaqarbeh, Marwa, Zaki, Hanane, Almohtaseb, Firas, Alsakhen, Nada, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in Structural chemistry (01.06.2023)
Published in Structural chemistry (01.06.2023)
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Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease
El Khatabi, Khalil, El-Mernissi, Reda, Aanouz, Ilham, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Khan, Abbas, Wei, Dong-Qing, Bouachrine, Mohammed
Published in Journal of molecular modeling (01.10.2021)
Published in Journal of molecular modeling (01.10.2021)
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Journal Article
ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents
EN-NAHLI, Fatima, HAJJI, Halima, OUABANE, Mohamed, Aziz AJANA, Mohammed, SEKATTE, Chakib, LAKHLIFI, Tahar, BOUACHRINE, Mohammed
Published in Arabian journal of chemistry (01.11.2023)
Published in Arabian journal of chemistry (01.11.2023)
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Journal Article
Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
Chtita, Samir, Belaidi, Salah, Qais, Faizan Abul, Ouassaf, Mebarka, AlMogren, Muneerah Mogren, Al-Zahrani, Ateyah A., Bakhouch, Mohamed, Belhassan, Assia, Zaki, Hanane, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Journal of King Saud University. Science (01.10.2022)
Published in Journal of King Saud University. Science (01.10.2022)
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Journal Article
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment
Chtita, Samir, Fouedjou, Romuald Tematio, Belaidi, Salah, Djoumbissie, Loris Alvine, Ouassaf, Mebarka, Qais, Faizan Abul, Bakhouch, Mohamed, Efendi, Mohammed, Tok, Tugba Taskin, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Structural chemistry (2022)
Published in Structural chemistry (2022)
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Journal Article
Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis studies
Bouamrane, Soukaina, Khaldan, Ayoub, Alaqarbeh, Marwa, Sbai, Abdelouahid, Aziz Ajana, Mohammed, Bouachrine, Mohammed, Lakhlifi, Tahar, Maghat, Hamid
Published in Arabian journal of chemistry (01.03.2024)
Published in Arabian journal of chemistry (01.03.2024)
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Journal Article
Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies
Khaldan, Ayoub, Bouamrane, Soukaina, El-mernissi, Reda, Ouabane, Mohamed, Alaqarbeh, Marwa, Maghat, Hamid, Aziz Ajana, Mohammed, Sekkat, Chakib, Bouachrine, Mohammed, Lakhlifi, Tahar, Sbai, Abdelouahid
Published in Arabian journal of chemistry (01.03.2024)
Published in Arabian journal of chemistry (01.03.2024)
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Journal Article
Inhibition activity of triazoles as a new family for the inhibition of the Indoleamine 2,3-dioxygenase 1 IDO1 protein using 2D-QSAR approach
Zaki, Khadija, Fakir, Fatimazahra, Sbai, Abdelouahid, Maghat, Hamid, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Current chemistry letters (2024)
Published in Current chemistry letters (2024)
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Journal Article
Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics
OUABANE, Mohamed, TABTI, Kamal, HAJJI, Halima, ELBOUHI, Mhamed, KHALDAN, Ayoub, ELKAMEL, Khalid, SBAI, Abdelouahid, Aziz AJANA, Mohammed, SEKKATE, Chakib, BOUACHRINE, Mohammed, LAKHLIFI, Tahar
Published in Arabian journal of chemistry (01.11.2023)
Published in Arabian journal of chemistry (01.11.2023)
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Journal Article
Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies
Bouamrane, Soukaina, Khaldan, Ayoub, Alaqarbeh, Marwa, Sbai, Abdelouahid, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Bouachrine, Mohammed, Maghat, Hamid
Published in Chemical physics impact (01.06.2024)
Published in Chemical physics impact (01.06.2024)
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Journal Article
Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (M Pro )
El Khatabi, Khalil, Aanouz, Ilham, Alaqarbeh, Marwa, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Bouachrine, Mohammed
Published in BioImpacts : BI (01.01.2022)
Published in BioImpacts : BI (01.01.2022)
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Journal Article
QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors
Chtita, Samir, Ghamali, Mounir, Ousaa, Abdellah, Aouidate, Adnane, Belhassan, Assia, Taourati, Abdelali Idrissi, Masand, Vijay Hariram, Bouachrine, Mohammed, Lakhlifi, Tahar
Published in Heliyon (01.03.2019)
Published in Heliyon (01.03.2019)
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Journal Article
Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties
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 (01.03.2021)
Published in Heliyon (01.03.2021)
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