Open AccessComputational screening and identifying binding interaction of anti-viral and anti-malarial drugs: Toward the potential cure for SARS-CoV-2
Author(s) -
Vannajan Sanghiran Lee,
Wei Lim Chong,
Sri Devi Sukumaran,
Pivarat Nimmanpipug,
Vengadesh Letchumanan,
Bey Hing Goh,
LearnHan Lee,
Sharifuddin M. Zain,
Noorsaadah Abd. Rahman
Publication year - 2020
Publication title -
progress in drug discovery and biomedical science
Language(s) - English
Resource type - Journals
ISSN - 2710-6039
DOI - 10.36877/pddbs.a0000065
Subject(s) - atovaquone , virology , drug repositioning , drug , saquinavir , coronavirus , simeprevir , maraviroc , autodock , pharmacology , medicine , malaria , biology , hepatitis c virus , human immunodeficiency virus (hiv) , infectious disease (medical specialty) , virus , covid-19 , immunology , plasmodium falciparum , ribavirin , viral load , antiretroviral therapy , in silico , biochemistry , gene , pathology , disease
Since the emergence of 2019 novel coronavirus (also known as SARS-CoV-2) to date, effective treatment for the patients was reported to be some anti-viral for flu and HIV-1 or anti-malaria drugs. To understand the finer details of the molecular interactions and complexation between these proteinase inhibitors and the COVID-19, virus sequence analysis in comparison to SARS coronavirus and molecular docking were carried out. Results showedfavourable binding for the current treatment of drugs and 7 additional possible effective drugs, DB06290 (Simeprevir, Hepatitis C drug), DB09183 (Dasabuvir, Hepatitis C drug), DB01232 (Saquinavir, HIV-1 drug), DB00254 (Doxycycline, Malaria drug), DB01117 (Atovaquone, Malaria drug), DB04835(Maraviroc, HIV-1 drug), DB08930 (Dolutegravir, Hepatitis C drug) with good binding affinities towards COVID-19 in the range of -8.7 to -8.0 kcal/mol. Analysis of the interaction residues of the docked complex was mapped in a 2D diagram to explain the interaction with the proteinase binding pocket. Repurposed drugs from our recommendation may help battle the new coronavirus and subject for additional examination.