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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 6
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Research Articles

In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site

Hind Lafridia Material Sciences, Processes, Environment and Modeling, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco;b Polydisciplinary Faculty, Ibn Zohr University, Ouarzazate, MoroccoCorrespondence[email protected] [email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-0494-694X
ORCID Icon,
Faisal A. Almalkic Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm AlQura University, Makkah, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0003-4048-1526
ORCID Icon,
Taibi Ben Haddac Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm AlQura University, Makkah, Saudi Arabia;d Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed Premier University, Oujda, MoroccoCorrespondence[email protected] [email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-5633-6203
ORCID Icon,
Malika Berredjeme Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modelling Group, Badji-Mokhtar - Annaba University, Annaba, AlgeriaORCID Iconhttps://orcid.org/0000-0002-4312-8771
ORCID Icon,
Sarkar M. A. Kawsarf Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, BangladeshORCID Iconhttps://orcid.org/0000-0001-7964-9117
ORCID Icon,
Ali M. Alqahtanig Department of Pharmacology, College of Pharmacy, King Khalid University, Abha, Kingdom of Saudi Arabia
,
Eman R. Esharkawyh Department of Plant Ecology and Range Management, Ecology and Dry Lands Agriculture Division, Desert Research Center, Mathef El-Mataria, Egypt;i Department of Chemistry, Science Faculty for Girls, Northern Border University ARAR, North Region, Saudi Arabia
,
Brahim Lakhrissij Laboratory of Organic Chemistry, Catalysis, and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofaïl University, Kenitra, Morocco
&
Hsaine Zgoub Polydisciplinary Faculty, Ibn Zohr University, Ouarzazate, MoroccoCorrespondence[email protected] [email protected] [email protected]
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Pages 2260-2273 | Received 29 Sep 2020, Accepted 08 Jan 2022, Published online: 25 Jan 2022

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Alhanouf I. Al-Harbi, Asad Ullah, Taghreed N. Almanaa, Farah Gul, Saifullah Khan, Yasir Waheed, Mahboob Ul Haq, Riaz Muhammad, Muhammad Khurram, Ameen Ullah & Sajjad Ahmad. (2023) A chemoinformatic-biophysics based approach to identify novel anti-virulent compounds against Pseudomonas aeruginosa disulfide-bond protein A1. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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Sarkar M. A. Kawsar, Faisal A. Almalki, Taibi Ben Hadd, Hamid Laaroussi, Muhammad A. R. Khan, Mohammed A. Hosen, Shafi Mahmud, Abdelouahed Aounti, Naina M. P. Maideen, Fariba Heidarizadeh & Sameh S. M. Soliman. (2023) Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses. Molecular Simulation 49:1, pages 60-75.
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Articles from other publishers (3)

Meriem Guerfi, Malika Berredjem, Ali Dekir, Rania Bahadi, Seif-Eddine Djouad, Tan Ouk Sothea, Rayenne Redjemia, Billel Belhani & Meriem Boussaker. (2023) Anticancer activity, DFT study, ADMET prediction, and molecular docking of novel α-sulfamidophosphonates. Molecular Diversity.
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Imran Khan, Wajid Rehman, Fazal Rahim, Rafaqat Hussain, Shoaib Khan, Srosh Fazil, Liaqat Rasheed, Muhammad Taha, Syed Adnan Ali Shah, Magda H. Abdellattif & Thoraya A. Farghaly. (2022) Synthesis, In Vitro α-Glucosidase Inhibitory Activity and Molecular Docking Study of New Benzotriazole-Based Bis-Schiff Base Derivatives. Pharmaceuticals 16:1, pages 17.
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Sarkar M. A. Kawsar, Mohammed A. Hosen, Sajjad Ahmad, Youness El Bakri, Hamid Laaroussi, Taibi Ben Hadda, Faisal A. Almalki, Yasuhiro Ozeki & Souraya Goumri-Said. (2022) Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites. PLOS ONE 17:11, pages e0273256.
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