Vitamin derivatives as potential drugs for Influenza Hemagglutinin.

Ananyaa Agrawal, Pratibha Chanana, Vikas Yadav, Vilakshan Bhutani, Naidu Subbarao, Aradhana Srivastava

Journal of biomolecular structure & dynamics 2023

filter terms:

The objective of the study was to identify potential inhibitors of Influenza surface Hemagglutinin (HA), which plays key role in the entry and replication of Influenza virus into the host cell. As ligands, seven vitamins and their derivatives were selected after initial screening based on their metabolizable capacity with no reported side effects, for in silico studies. Docking, and Post docking analysis (X Score and Ligplot+) were performed against nine Influenza HA targets for the vitamins and its derivatives. 'Vitamin Derivatives' with top docking score were further analysed by MD Simulations and free energy was calculated using MMGBSA module. FMNNa and FMNCa displayed high binding free energy with Influenza HA, thereby exhibiting potential as HA inhibitors.Communicated by Ramaswamy H. Sarma.

Citation

Ananyaa Agrawal, Pratibha Chanana, Vikas Yadav, Vilakshan Bhutani, Naidu Subbarao, Aradhana Srivastava. Vitamin derivatives as potential drugs for Influenza Hemagglutinin. Journal of biomolecular structure & dynamics. 2023;41(21):11781-11795