Vol. 12, Issue 6 (2024)
In silico discovery of drug compounds against envelope protein of Zika virus
Author(s): Pravas Ranjan Sahoo, Ipsita Kar, Jyochhna Rani Sahoo and Ankita Priyadarshini
Abstract: Zika virus (ZIKV) is one of important emerged pathogen of the genus flavivirus causes Guillain-Barr´s syndrome and microcephaly in fetus and newborns, which is major concern across the globe. Envelope (E) protein is responsible for viral entry, represents a major target for neutralizing antibodies and, hence, could serve as potential target for drug screening. As there are no approved drugs available for treatment of Zika virus till today, this study was carried out with objective of discovery of novel drugs against this virus. The envelope protein (E) of the virus and 1050 phytochemicals was retrieved from protein database and pubchem database. The protein ligand interactions were performed through virtual screening by PyRx and Drug Discovery Studio. Further, In silico ADMET and Density function theory (DFT) studies were performed to find out the final hit compounds. Four compounds such as Catechin (-7.6 kCal/mol), Apegenin-7-O-beta-glucopyranoside (-7.5 kCal/mol), Baicalin (-7.4 kCal/ kCal/mol) and Madecassic acid (-7.1 kCal/mol) showed highest binding affinity against E protein. Therefore, this study would provide basic information to develop promising antiviral drugs against Zika virus in nearest future.
Pages: 40-44 | 62 Views 42 Downloads
download (9564KB)
How to cite this article:
Pravas Ranjan Sahoo, Ipsita Kar, Jyochhna Rani Sahoo, Ankita Priyadarshini. In silico discovery of drug compounds against envelope protein of Zika virus. Int J Chem Stud 2024;12(6):40-44.
