Identification of Novel Drug Molecules Against NS3-Like Helicase Enzyme of Alongshan Virus.

Abstract

Alongshan virus (ALSV) is a novel tick-borne virus associated with human diseases. The ALSV is a segmented flavivirus from the family Flaviviridae. It is currently considered as tick-borne arbovirus. There is a high incidence of fever and headache among patients with ALSV infection, and some patients also present with fatigue, coma, depression, nausea, myalgia/arthralgia, and skin rashes. Neither a licensed vaccine nor a drug is currently available to treat ALSV. The development of new, practical, and innovative therapeutic approaches is needed to overcome the emergence of the pathogen. Research on drugs remains a complex, time-consuming, and expensive. The field of drug development has undergone a revolution due to the use of computational approaches, which provide several benefits that speed up and improve the process of developing novel drugs. The goal of this study is to identify novel drug-like molecules against NS3-like helicase enzyme of Alongshan virus. Using molecular docking, the binding potential of the top three ligands to the specified target was determined. Molecular dynamic simulations were used to identify the stabilities of the best-docked conformations followed by energy calculations and ADMET analysis. Three potential and promising compounds were identified by performing structure-based virtual screening of non-structural protein 3 (NS3) like helicase of Alongshan virus. The best-docked complexes identified through virtual screening were BDC-23169381, BDB-26412846, BDB-2641954. All these compounds had good pharmacokinetics characteristics and were identified as drug like.