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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 3
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Research Articles

Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches

Hourieh Kalhora Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran;b Molecular Medicine Department, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, IranView further author information
,
Solmaz Sadeghic Department of Medical Biotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, Tehran, IranORCID Iconhttps://orcid.org/0000-0001-5861-2606View further author information
ORCID Icon,
Hoda Abolhasania Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran;d Spiritual Health Research Center, Qom University of Medical Sciences, Qom, Iran;e Department of Pharmacology, School of Medicine, Qom University of Medical Sciences, Qom, IranORCID Iconhttps://orcid.org/0000-0001-9174-5304View further author information
ORCID Icon,
Reyhaneh Kalhora Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran;f Department of Genetics, Colleague of Sciences, Kazerun branch, Islamic Azad University, Kazerun, IranView further author information
&
Hamzeh Rahimib Molecular Medicine Department, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, IranCorrespondence[email protected]
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Pages 1299-1315 | Received 01 Aug 2020, Accepted 12 Sep 2020, Published online: 24 Sep 2020

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Adarsh Singh & Riddhiman Dhar. (2022) A large-scale computational screen identifies strong potential inhibitors for disrupting SARS-CoV-2 S-protein and human ACE2 interaction. Journal of Biomolecular Structure and Dynamics 40:19, pages 9004-9017.
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Meixi He, Yi Wang, Shuai Huang, Nan Zhao, Mengchun Cheng & Xiaozhe Zhang. (2022) Computational exploration of natural peptides targeting ACE2. Journal of Biomolecular Structure and Dynamics 40:17, pages 8018-8029.
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Hourieh Kalhor, Narjes Noori Goodarzi, Hamzeh Rahimi, Farzaneh Firoozeh & Farzad Badmasti. (2023) Identification of novel drug targets in Porphyromonas gingivalis and proposing inhibitors against acetate kinase using structure-based virtual screening. Process Biochemistry 130, pages 310-321.
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Satoshi Okada, Yuka Muto, Bo Zhu, Hiroshi Ueda & Hiroyuki Nakamura. (2023) Development of a Peptide Sensor Derived from Human ACE2 for Fluorescence Polarization Assays of the SARS-CoV-2 Receptor Binding Domain. Analytical Chemistry 95:15, pages 6198-6202.
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Hourieh Kalhor, Hoda Abolhasani, Reyhaneh Kalhor, Tahereh komeili Movahhed & Hamzeh Rahimi. (2022) Interactions of heparin derivatives with recombinant human keratinocyte growth factor: Structural stability and bioactivity effect study. Proteins: Structure, Function, and Bioinformatics 91:4, pages 542-554.
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Sophia S. Borisevich, Vladimir V. Zarubaev, Dmitriy N. Shcherbakov, Olga I. Yarovaya & Nariman F. Salakhutdinov. (2023) Molecular Modeling of Viral Type I Fusion Proteins: Inhibitors of Influenza Virus Hemagglutinin and the Spike Protein of Coronavirus. Viruses 15:4, pages 902.
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Anabela Almeida, Cristina De Mello-Sampayo, Ana Lopes, Rita Carvalho da Silva, Paula Viana & Leonor Meisel. (2023) Predicted Environmental Risk Assessment of Antimicrobials with Increased Consumption in Portugal during the COVID-19 Pandemic; The Groundwork for the Forthcoming Water Quality Survey. Antibiotics 12:4, pages 652.
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Suvankar Banerjee, Sandip Kumar Baidya, Nilanjan Adhikari, Balaram Ghosh & Tarun Jha. (2023) Glycyrrhizin as a promising kryptonite against SARS-CoV-2: Clinical, experimental, and theoretical evidences. Journal of Molecular Structure 1275, pages 134642.
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Lenin González-Paz, Carla Lossada, Maria Laura Hurtado-León, Francelys V. Fernández-Materán, José Luis Paz, Shayan Parvizi, Rafael Eduardo Cardenas Castillo, Freddy Romero & Ysaias J. Alvarado. (2023) Intrinsic Dynamics of the ClpXP Proteolytic Machine Using Elastic Network Models. ACS Omega 8:8, pages 7302-7318.
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Nastaran Barati, Seyedmousa Motavallihaghi, Banafsheh Nikfar, Shahla Chaichian & Amir Abbas Momtazi-Borojeni. (2022) Potential therapeutic effects of Ivermectin in COVID-19. Experimental Biology and Medicine 247:15, pages 1388-1396.
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Maral Aminpour, Marco Cannariato, Jordane Preto, M. Ehsan Safaeeardebili, Alexia Moracchiato, Domiziano Doria, Francesca Donato, Eric Adriano Zizzi, Marco Agostino Deriu, David E. Scheim, Alessandro D. Santin & Jack Adam Tuszynski. (2022) In Silico Analysis of the Multi-Targeted Mode of Action of Ivermectin and Related Compounds. Computation 10:4, pages 51.
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David E. Scheim. (2022) A Deadly Embrace: Hemagglutination Mediated by SARS-CoV-2 Spike Protein at Its 22 N-Glycosylation Sites, Red Blood Cell Surface Sialoglycoproteins, and Antibody. International Journal of Molecular Sciences 23:5, pages 2558.
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Yang Liu, Jianhong Gan, Rongqi Wang, Xiaocong Yang, Zhixiong Xiao & Yang Cao. (2022) DrugDevCovid19: An Atlas of Anti-COVID-19 Compounds Derived by Computer-Aided Drug Design. Molecules 27:3, pages 683.
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Mohammad Mohasin Miah, Nuzhat Tabassum, Maliha Afroj Zinnia & Abul Bashar Mir Md. Khademul Islam. (2022) Drug and Anti-Viral Peptide Design to Inhibit the Monkeypox Virus by Restricting A36R Protein. Bioinformatics and Biology Insights 16, pages 117793222211411.
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Sakshi Piplani, Puneet Kumar Singh, David A. Winkler & Nikolai Petrovsky. (2021) Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapies. Molecular Biomedicine 2:1.
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Shafi Mahmud, Md. Robiul Hasan, Suvro Biswas, Gobindo Kumar Paul, Shamima Afrose, Mohsana Akter Mita, Mst. Sharmin Sultana Shimu, Maria Meha Promi, Umme Hani, Mohamed Rahamathulla, Md. Arif Khan, Shahriar Zaman, Md. Salah Uddin, Mohammed Rahmatullah, Rownak Jahan, Ali M. Alqahtani, Md. Abu Saleh & Talha Bin Emran. (2021) Screening of Potent Phytochemical Inhibitors Against SARS-CoV-2 Main Protease: An Integrative Computational Approach. Frontiers in Bioinformatics 1.
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Rajeshwari Singh, Sumeet Goel, Pascale Bourgeade, Lotfi Aleya & Devesh Tewari. (2021) Ayurveda Rasayana as antivirals and immunomodulators: potential applications in COVID-19. Environmental Science and Pollution Research 28:40, pages 55925-55951.
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Elmeri M. Jokinen, Krishnasamy Gopinath, Sami T. Kurkinen & Olli T. Pentikainen. (2021) Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Binding Domain by Molecular Dynamics Simulations in Mixed Solvents. IEEE/ACM Transactions on Computational Biology and Bioinformatics 18:4, pages 1281-1289.
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Shafi Mahmud, Mohammad Abu Raihan Uddin, Gobindo Kumar Paul, Mst Sharmin Sultana Shimu, Saiful Islam, Ekhtiar Rahman, Ariful Islam, Md Samiul Islam, Maria Meha Promi, Talha Bin Emran & Md Abu Saleh. (2021) Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2. Briefings in Bioinformatics 22:2, pages 1402-1414.
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Ricardo D. Lardone, Yohana C. Garay, Pedro Parodi, Sofia de la Fuente, Genaro Angeloni, Eduardo O. Bravo, Anneke K. Schmider & Fernando J. Irazoqui. (2021) How glycobiology can help us treat and beat the COVID-19 pandemic. Journal of Biological Chemistry 296, pages 100375.
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