Exploration of Flavonoids to identify Potential Therapeutic Compounds by Targeting the Non-Structural V protein of Nipah Virus

Abstract

Researchers are interested in a number of interdisciplinary approaches that might speed up and reduce the cost of creating new medications. This work aims to determine target proteins and choose a lead medication to combat the Nipah Virus. Following a study of the literature, we discover the non-structural V protein (UniProt ID: Q997F2). I-TASSER was used to estimate the 3D structure. We examined the flavonoid dataset in search of a strong inhibitor. Pyrx is used to use AutoDock Vina for docking. The interactions between the drug and the target protein binding were examined using BIOVIA Discovery Studio. Desmonds Molecular Dynamics Simulation (MD simulation) was used to study the stability of protein and inhibitor complexes in a physiological environment. Based on our research, we have designed two lead compounds that lessen the viruss effect. This discovery will benefit science as it may lead to the development of novel medications. The newly discovered natural compounds showed promise as inhibitors, showing less adverse effects and more efficiency.