Published on July 2023 | Structure Based Drug Discovery
Rotavirus is predominately infecting infants less than five-year-old children causing acute gastroenteritis, more than two million deaths were reported in 2016. The vaccines constructed were not efficiently preventing the virus infection. However, small molecule discovery from plant-based drugs validation was not done till now against the hetero-oligomeric complex. The methods applied include; VP4, VP7, and NSP4 protein fasta sequences retrieved from the NCBI. The 3D tertiary structures were generated through homology modelling followed validated in Ramachandran plots. The active sites were determined in the Prank Web server. The phytoconstituents (PCs); 396 ligands were retrieved from the IMPPAT database. The proteins and ligands were further docked through Autodock vina after preparing the proteins and ligands in UCSF Chimera and Open Babel. Based on the binding affinity (BA) and No. of hydrogen bond interactions (HBI) further analyzed their DFT studies using Gaussian 09. The docking scores and hydrogen bond interactions of the complexes; Desmal with VP4 complex exhibited -8.7 BA, formed 4 HBI; Salviandulin E with VP7 shown -7.9 BA, formed 5 HBI; Zeylanone with NSP4 has -6.1 BA, formed 4 HBI. Zeylanone have two prior regions in stabilization compared to Desmal and Salviandulin E.