Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

Favipiravir is found to show excellent in-vitro inhibition activity against Nipah virus. To explore the structure-property relationship of Favipiravir, in silico designing of a series of piperazine substituted Favipiravir derivatives are attempted and computational screening has been done to evaluate its bimolecular interactions with Nipah virus. The geometrical features of all the molecules have been addressed from Density Functional Theory calculations. Chemical reactivity descriptor analysis was carried out to understand various reactivity parameters. The drug-likeness properties were estimated by a detailed ADMET study. The binding ability and the mode of binding of these derivatives into the Nipah virus are obtained from molecular docking studies. Our calculations show greater binding ability for the designed inhibitors compared to that of the experimentally reported molecule. Overall, the present work proves to offers new insights and guidelines for synthetic chemists to develop new drugs using piperazine substituted Favipiravir in the treatment of Nipah virus. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s42452-020-04051-9.