American Journal of Pharmacological Sciences
ISSN (Print): 2327-6711 ISSN (Online): 2327-672X Website: http://www.sciepub.com/journal/ajps Editor-in-chief: Srinivas NAMMI
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American Journal of Pharmacological Sciences. 2020, 8(2), 21-25
DOI: 10.12691/ajps-8-2-1
Open AccessArticle

Docking Analysis of 07 Anti-HCV Drugs with COVID-19 Main Protease PDB ID: 6LU7

Ajeet 1, , Babita Aggarwal1, Santosh Kumar Verma1 and Ajeet Singh2

1Faculty of Pharmaceutical Sciences, Motherhood University, Roorkee, India

2Department of Pharmaceutical Sciences, J. S. University, Shikohabad, India

Pub. Date: June 21, 2020

Cite this paper:
Ajeet , Babita Aggarwal, Santosh Kumar Verma and Ajeet Singh. Docking Analysis of 07 Anti-HCV Drugs with COVID-19 Main Protease PDB ID: 6LU7. American Journal of Pharmacological Sciences. 2020; 8(2):21-25. doi: 10.12691/ajps-8-2-1

Abstract

07 anti-HCV drugs have been processed and observed by docking analysis for understanding the binding patteren of drugs with COVID-19 main protease PDB ID: 6LU7 for any possibilities of protease inhibition. For docking analysis PyRx- Python Prescription 0.8 was used. This analysis reveals that the essential amino acids involved in binding of anti-HCV drugs to COVID-19 main protease PDB ID: 6LU7 are Threonine (THR), Cysteine (CYS), Histidine (HIS), Methionine (MET) and Proline (PRO). After docking analysis it was observed that Ledipasvir may be act as COVID-19 main protease inhibitor despite of being anti-HCV and may further be used in the treatment of COVID-19 infection after having proper clinical proofs.

Keywords:
COVID-19 anti-HCV protease inhibition

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References:

[1]  Al-Hazmi A. Challenges presented by MERS corona virus, and SARS corona virus to global health. Saudi J Biol Sci. 2016, 23(4), 507-511.
 
[2]  Abdo A. Elfiky. Anti-HCV, nucleotide inhibitors, repurposing against COVID-19. Life Sciences. 2020 248, 117477.
 
[3]  RCSB PDB - 6LU7: The crystal structure of COVID-19 main protease in complex with an inhibitor N3. https://www.rcsb.org/structure/6lu7. (accessed on 13 April 2020).
 
[4]  Gillian M Keating. Daclatasvir: A Review in Chronic Hepatitis C. Drugs2016, 76(14), 1381-1391.
 
[5]  Mohamed El Kassas, Tamer Elbaz, Enas Hafez, Mohamed Naguib Wifi, Gamal Esmat. Discovery and Preclinical Development of Dasabuvir for the Treatment of Hepatitis C Infection. Expert Opin Drug Discov2017, 12(6), 635-642.
 
[6]  Dennis J Cada, Anne P Kim, Danial E Baker. Elbasvir/Grazoprevir. Hosp Pharm. 2016, 51(8), 665-686.
 
[7]  Lesley J Scott. Ledipasvir/Sofosbuvir: A Review in Chronic Hepatitis C. Drugs. 2018, 78(2), 245-256.
 
[8]  Auda A Eltahla, Enoch Tay, Mark W Douglas, Peter A White. Cross-genotypic Examination of Hepatitis C Virus Polymerase Inhibitors Reveals a Novel Mechanism of Action for Thumb Binders, Antimicrob Agents Chemother. 2014, 58(12), 7215-7224.
 
[9]  Prajakta S Badri 1, Diana L Shuster 1, Sandeep Dutta 1, Rajeev M Menon. Clinical Pharmacokinetics of Ombitasvir. Clin Pharmacokinet. 2017, 56(10), 1103-1113.
 
[10]  Rajeev M Menon, Akshanth R Polepally, Amit Khatri, Walid M Awni, Sandeep Dutta. Clinical Pharmacokinetics of Paritaprevir. Clin Pharmacokinet. 2017, 56(10), 1125-1137.
 
[11]  Ajeet, Kumar A., Mishra A.K. Design, Synthesis and Pharmacological Evaluation of Sulfonamide Derivatives Screened Against Maximal Electroshock Seizure Test. Mol Biol. 2018, 7, 206.
 
[12]  Ajeet, Kumar A., Mishra A.K. Design, molecular docking, synthesis, characterization, biological activity evaluation (against MES model), in-silico biological activity spectrum (PASS analysis), toxicological and predicted oral rat LD 50 studies of novel sulphonamide derivatives. Front Biol. 2018, 13(6), 425-451.
 
[13]  Ajeet. In silico designing and characterization of Amiloride derivatives as ion channel modulator. Med Chem Res. 2013, 22, 1004-1010.
 
[14]  Ajeet, Verma M., Rani S., Kumar A. Antitarget Interaction, Acute Toxicity and Protein Binding Studies of Quinazolinedione Sulphonamides as GABA1 Antagonists. Indian J Pharm Sci2016, 78(1), 48-53.
 
[15]  Mills N. ChemDraw Ultra 10.0. J Am Chem Soc2006, 128(41), 13649-13650.