MOLECULAR DOCKING STUDY OF NOVEL COVID-19 PROTEASE WITH CURRENT CLINICAL MANAGEMENT AGENTS

PANKAJ WADHWA

doi:10.22159/ajpcr.2020.v13i9.38501

Authors

PANKAJ WADHWA Department of Pharmaceutical Chemistry, Lovely School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, India.

DOI:

https://doi.org/10.22159/ajpcr.2020.v13i9.38501

Keywords:

Coronavirus, Chloroquine, Hydroxychloroquine, Molecular docking, Protease, Remdesivir

Abstract

Objective: The first case of a new strain of coronavirus (CoV), usually known as CoV disease (COVID)-19, was recognized in Wuhan city of China, in December 2019. Till today, there are no specific treatments available against COVID. During literature searching, it was observed that drugs such as remdesivir, hydroxychloroquine, and chloroquine as their therapeutic options to stop the progress of COVID-19 infections. In the present study, the molecular docking study was performed to understand the binding pattern of selected drugs.

Methods: Molecular docking methods were carried out using molecular virtual Docker software using COVID-19 protease (PDB ID 6LU7), and interactions of these three drugs were visualized.

Conclusion: All three drugs have shown binding interactions with an active site. We assume that these inhibitory activities helped us to identify the possible drug mechanism and further designing of new molecules or investigate the potential use of other available drugs.

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References

Chen H, Guo J, Wang C, Luo F, Yu X, Zhang W, et al. Clinical characteristics and intrauterine vertical transmission potential of COVID-19 infection in nine pregnant women: A retrospective review of medical records. Lancet 2020;395:809-15.

Available from: https://www.who.int/docs/default-source/ coronaviruse/situation-reports/20200525-covid-19-sitrep-126. pdf?sfvrsn=887dbd66_2.

Chen Y, Liu Q, Guo D. Emerging coronaviruses: Genome structure, replication, and pathogenesis. J Med Virol 2020;92:418-23.

Liu X, Zhang B, Jin Z, Yang H, Rao Z. The Crystal Structure of 2019- nCoV Main Protease in Complex with an Inhibitor N3. New Jersey: RCSB Protein Data Bank. 2020.

John SE, Tomar S, Stauffer SR, Mesecar AD. Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4--the likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS). Bioorg Med Chem 2015;23:6036-48.

Gordon CJ, Tchesnokov EP, Feng JY, Porter DP, Götte M. The antiviral compound remdesivir potently inhibits RNA-dependent RNA polymerase from Middle East respiratory syndrome coronavirus. J Biol Chem 2020;295:4773-9.

Colson P, Rolain JM, Lagier JC, Brouqui P, Raoult D. Chloroquine and hydroxychloroquine as available weapons to fight COVID-19. Int J Antimicrob Agents 2020;55:105932.

Pires DE, Blundell TL, Ascher DB. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem 2015;58:4066-72.

Shaghaghi N. Molecular docking study of novel COVID-19 protease with low risk terpenoides compounds of plants. ChemRxiv 2020;10:1-9.