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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 17
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Research Articles

On the search for COVID-19 therapeutics: identification of potential SARS-CoV-2 main protease inhibitors by virtual screening, pharmacophore modeling and molecular dynamics

Afnan Hassana Drug Design and Discovery Lab, Zewail City of Science and Technology, Giza, Egypt;b Biomedical Sciences Program, University of Science and Technology, Zewail City of Science and Technology, Giza, Egypt
&
Reem K. Arafaa Drug Design and Discovery Lab, Zewail City of Science and Technology, Giza, Egypt;b Biomedical Sciences Program, University of Science and Technology, Zewail City of Science and Technology, Giza, EgyptCorrespondence[email protected]
Pages 7815-7828 | Received 09 Jan 2021, Accepted 06 Mar 2021, Published online: 22 Mar 2021

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Shafi Mahmud, Mohasana Akter Mita, Suvro Biswas, Gobindo Kumar Paul, Maria Meha Promi, Shamima Afrose, Robiul Hasan, Sharmin Sultana Shimu, Shahriar Zaman, Salah Uddin, Trina Ekawati Tallei, Talha Bin Emran & Abu Saleh. (2021) Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets. Expert Review of Clinical Pharmacology 14:10, pages 1305-1315.
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Articles from other publishers (4)

Cuong Quoc Duong & Phuong Thuy Viet Nguyen. (2023) Exploration of SARS-CoV-2 Mpro Noncovalent Natural Inhibitors Using Structure-Based Approaches. ACS Omega 8:7, pages 6679-6688.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Luis Heriberto Vázquez-Mendoza, Humberto L. Mendoza-Figueroa, Juan Benjamín García-Vázquez, José Correa-Basurto & Jazmín García-Machorro. (2022) In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent Docking. International Journal of Molecular Sciences 23:7, pages 3987.
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Amr El-Demerdash, Afnan Hassan, Tarek Mohamed Abd El-Aziz, James D. Stockand & Reem K. Arafa. (2021) Marine Brominated Tyrosine Alkaloids as Promising Inhibitors of SARS-CoV-2. Molecules 26:20, pages 6171.
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