Potential Analysis of Quercetin and Its Derivatives as Inhibitors of Hendra Virus (HeV)

Rosyiidah, Nur Anisa
Setiarso, Pirim
Sanjaya, I Gusti Made

Indonesian Journal of Chemical Science and Technology
Vol 7, No 1 (2024): JANUARY 2024

This study aims to determine the inhibitory potential of quercetin and its derivatives on the activity of Hendra virus (HeV) 6BK6 protein with its comparator N-Acetyl-D-[1-13C] Glucosamine. This research was carried out using the molecular docking method in order to obtain information related to binding affinity values, inhibition constants, and amino acid residues in the ligand-receptor hydrogen bonds. It was found that the compound quercetin 3-O-xyloside had the lowest binding affinity among the other compounds, namely -6.92 kcal/mol with an inhibition constant of 8.44 µM. In addition, there are four types of amino acid residues in the ligand-receptor hydrogen bonds including ASP304 (1,90 Å), SER301 (2,47 Å), ARG191 (3,18 Å), and MET188 (4.34 Å). In this case it can be concluded that the compound quercetin 3-O-xyloside has been shown to have the potential to inhibit the activity of the HeV 6BK6 protein.