Comparative Study of Drug Likeness and Pharmacokinetic Properties of Synthetic Antiviral Drugs to that of Remdesivir: In-silico Approach
Akshatha C
Division of Biochemistry, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
Gayatri Vaidya
Department of Studies in Food Technology, Davangere University, Davangere, 577007, India.
Chandan Dharmashekara
Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
Bhargav Shreevatsa
Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
H. S. Vikas
Division of Biochemistry, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
H. H. Bhavana
Department of Microbiology and Tissue Culture, School of Life Sciences, JSS Academy of Higher Education & Research, Mysuru- 570015, India.
Kollur Shiva Prasad
Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru Campus, Mysuru, Karnataka 570 026, India.
Chandrashekar Srinivasa
Department of Studies in Biotechnology, Davangere University, Davangere-577007, Karnataka, India.
Sharanagouda S. Patil
ICAR- National Institute of Veterinary Epidemiology and Disease Informatics (NIVEDI), Yelahanka, Bengaluru-560064, India.
S. Bindya
Department of Chemistry, Sri Jayachamarajendra College of Engineering, Manasagangotri, Mysore, 570 006, India.
P. Ashwini
Department of Microbiology and Tissue Culture, School of Life Sciences, JSS Academy of Higher Education & Research, Mysuru- 570015, India.
Pallavi M
Department of Studies and Research in Biotechnology, Sahyadri Science College, Kuvempu University, Shimoga -577203, Karnataka, India.
Chandan Shivamallu *
Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
Raghu Ram Achar *
Division of Biochemistry, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka 570015, India.
*Author to whom correspondence should be addressed.
Abstract
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.
Keywords: COVID-19RNA dependent RNA polymerase, ADME, Lipinski’s 5 rule, molecular docking