MOLECULAR DOCKING OF PHYTOCONSTITUENTS TO EVALUATE ANTIVIRAL EFFECTIVENESS AGAINST NIPAH VIRUS ATTACHMENT GLYCOPROTEIN.

Nipah virus is a biosafety grade 4 microbe with a high death rate, making it a top research priority. Despite the use of synthetic compounds like ribavirine, remdesivir and favipiravir, there is a growing interest in using natural molecules as antiviral agents. Molecular docking studies were conducted to evaluate the antiviral capabilities of isolated compounds from plant species Alstonia scholaris, Picrorhiza kurroa, Swertia chirata and Caesalpinia crista against the Nipah virus attachment glycoprotein. 171 compounds were selected and subjected to screening processes such as Lipinski rule of 5, ADME and toxicity prediction, from which 46 compounds were selected for molecular docking against 2VSM using EasyDockVina. The compounds were compared to the standard drug ribavirine (-7.4kcal mol-1) and it was found that 35 compounds have a binding score greater than ribavirine. 7-Acetoxybonducellpin C and caesalpinin I showed the highest binding affinity (-10.2 kcal mol-1). These compounds could be potential leads for developing new therapeutic agents. [ABSTRACT FROM AUTHOR]