Open AccessComparative Study of Drug Likeness and Pharmacokinetic Properties of Synthetic Antiviral Drugs to that of Remdesivir: In-silico Approach
Author(s) -
C Akshatha,
Gayatri Vaidya,
Chandan Dharmashekara,
Bhargav Shreevatsa,
H Vikas,
H. H. Bhavana,
Kollur Shiva Prasad,
Chandrashekar Srinivasa,
Sharanagouda S. Patil,
S. Bindya,
P Ashwini,
M Pallavi,
Chandan Shivamallu,
Raghu Ram Achar
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2021/v33i60b34690
Subject(s) - adme , rna polymerase , docking (animal) , rna dependent rna polymerase , lipinski's rule of five , in silico , coronavirus , rna , chemistry , computational biology , polymerase , drug , virology , small molecule , pharmacology , dock , biology , biochemistry , covid-19 , enzyme , medicine , infectious disease (medical specialty) , gene , disease , nursing , pathology
COVID-19's recent appearance in Wuhan, China, has affected more than three million twenty-five million individuals worldwide. It is considered a pandemic disease by WHO. Till now, there is no approved therapeutic for treating COVID-19 infection. The involvement of RNA-dependent RNA polymerase in coronavirus replication is crucial, and it could be a potential therapeutic target. To identify potent inhibitors against coronavirus, we have applied a molecular docking tool targeting RdRp by antiviral synthetic ligands and phytochemical ligands. Auto Dock 4.2.6 was used to do molecular docking in order to predict the most effective drug. In the present study, molecular docking studies of fifty ligands against the protein RNA dependent RNA polymerase. A comparative study was done using standard antiviral ligands Remdesivir. Out of fifty ligands, the top ten compounds were selected, which shows maximum binding affinity.Furthermore, ADME analysis and Lipinski's five rules were investigated to check the drug-likeness and pharmacokinetic properties of the top ten ligands. We observed from the following results that except few, all the ligands showed the best binding energy compared to standard ligands against coronavirus. Depending on the higher docking score, ADMET and drug-likeness prediction top five ligands were selected. This study will provide a lead molecule against RNA-dependent RNA polymerase for further in-vivo and in-vitro of coronavirus.