Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro

Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro Publisher

Nabati F¹ ; Kamyabiamineh A² ; Kosari R³ ; Ghasemi F⁴ ; Seyedebrahimi S⁵ ; Mohammadi S⁶ ; Moradi M¹

Show Affiliations

1. Department of Biotechnology, Faculty of Biological Science and Technology, University of Isfahan, Isfahan, Iran
2. Manzoumeh kherad institute, Tehran, Iran
3. Department of Allied Medicine, Tehran Universityy of Medical Sciences, Tehran, Iran
4. Blood Transfusion Research Center, High Institute for Research and Education in Transfusion Medicine, Next to Milad Tower, Tehran, Iran
5. Department of Allied Medicine, Babol University of Medical Sciences, Babol, Iran
6. Department of Allied Medicine, Shahid Beheshti Universityy of Medical Sciences, Tehran, Iran

Source: Informatics in Medicine Unlocked Published:2022

Abstract

Background: SARS-CoV-2 initially originated in Wuhan (China) around December 2019, and spread all over the world. Currently, WHO (Word Health Organization) has licensed several vaccines for this viral infection. However, not everyone can be vaccinated. People with underlying health conditions that weaken their immune systems or those with severe allergies to some vaccine components, may not be able to be vaccinated. Moreover, no vaccination is 100% safe, and the emergence of new SARS-CoV-2 mutations may reduce the efficacy of immunizations. Therefore, it is urgent to develop effective drugs to protect people against this virus. Material and method: We performed structure-based virtual screening (SBVS) of a library that was built from ChemDiv and PubChem databases against four SARS‐CoV‐2 target proteins: S‐protein (spike), main protease (MPro), RNA-dependent RNA polymerase, and PLpro. A virtual screening study was performed using PyRx and AutoDock tools. Results: Our results suggest that twenty-five top-ranked drugs with the highest energy binding as the potential inhibitors against four SARS-CoV-2 targets, relative to the reference molecules. Based on the energy binding, we suggest that these compounds could be used to produce effective anti-viral drugs against SARS-CoV-2. Conclusion: The discovery of novel compounds for COVID-19 using computer-aided drug discovery tools requires knowledge of the structure of coronavirus and various target proteins of the virus. These compounds should be further assessed in experimental assays and clinical trials to validate their actual activity against the disease. These findings may contribute to the drug design studies against COVID‐19. © 2022 The Authors

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Style	Citing Format
MLA	Nabati F, et al.. "Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro." Informatics in Medicine Unlocked, vol. 35, no. , 2022, pp. -.
APA	Nabati F, Kamyabiamineh A, Kosari R, Ghasemi F, Seyedebrahimi S, Mohammadi S, Moradi M (2022). Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro. Informatics in Medicine Unlocked, 35(), -.
Chicago	Nabati F, Kamyabiamineh A, Kosari R, Ghasemi F, Seyedebrahimi S, Mohammadi S, Moradi M. "Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro." Informatics in Medicine Unlocked 35, no. (2022): -.
Harvard	Nabati F et al. (2022) 'Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro', Informatics in Medicine Unlocked, 35(), pp. -.
Vancouver	Nabati F, Kamyabiamineh A, Kosari R, Ghasemi F, Seyedebrahimi S, Mohammadi S, et al.. Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro. Informatics in Medicine Unlocked. 2022;35():-.
BibTex	@article{ author = {Nabati F and Kamyabiamineh A and Kosari R and Ghasemi F and Seyedebrahimi S and Mohammadi S and Moradi M}, title = {Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro}, journal = {Informatics in Medicine Unlocked}, volume = {35}, number = {}, pages = {-}, year = {2022} }
RIS	TY - JOUR AU - Nabati F AU - Kamyabiamineh A AU - Kosari R AU - Ghasemi F AU - Seyedebrahimi S AU - Mohammadi S AU - Moradi M TI - Virtual Screening Based on the Structure of More Than 105 Compounds Against Four Key Proteins of Sars-Cov-2: Mpro, Srbd, Rdrp, and Plpro JO - Informatics in Medicine Unlocked VL - 35 IS - SP - EP - PY - 2022 ER -

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