Biomedical Research

Journal Banner

Aiming Human Bocavirus VP-2 protein via combination of pharmacophore, molecular docking and ADME-toxicity methodologies for the identification of optimized and potent drug candidate.

Human bocavirus (HBoV) belongs to a parvoviridae family. It has been detect primarily in children with acute lower respiratory tract infection, but its occurrence, clinical profile, and role as a causative agent of respiratory tract disease are not clear. Currently, there is no treatment or vaccination. The leading objectives of the study were to describe the Human bocavirus VP 2 protein structure and its properties and discover the possible small molecule that can be additional use as a possible new drug candidate for dealing with infection produced by Human bocavirus 1. Small molecules were used as ligands and molecular dockings were made with the assistance of docking tool i.e., AutoDock. The molecule presenting the finest binding energies (zinc64624173 -7.99, zinc4099018 -7.88 and zinc64624174 -7.87) were used a possible new drug candidate. These possible drug candidates used to produce a pharmacophore model for small molecule ligands with the support of LigandScout software. Then pharmacophore based virtual screening was done against the already formed ligand library from ZINC database, so we get the finest hits or leads for our pharmacophore molecules. These hits or leads has been use as ligands and then exposed to molecular docking. The finest molecule was ZINC72330347-10.29 (Binding Energy) was found, after getting the best hits ADMET was analysis. Those molecules can use as an inhibitor to Human bocavirus VP 2 protein.

Author(s): Nishant Kumar Soni, Abhay Bankar, Neetu Verma, Namita Shrivastava, Chandan Kumar Verma