Predicting protein-protein-interaction hotspots as drug targets

Abstract

PPIs are at the heart of cellular activities and cell function. PPIs are one of the most important techniques for determining the disease status of a biological process, and they may be incredibly valuable in molecular diagnostics and pharmacological therapy by investigating the main host-pathogen relationship. The PPI has been linked to a variety of lethal illnesses, including cancer, neurological disorders, and infectious diseases, according to research. The new candidate for treating illnesses is the prediction of protein interfaces of PPIs for drug development as well as targeting.

Biochemical and Biophysical techniques are being used to validate molecular interactions, in vitro or in vivo with their interacting host proteins and bioinformatics tools helping it to store the same. Therefore, we could make PPIs simpler for the future perspective. Available datasets can find PPIs and can predict the binding residues that have utilized in this study to prove the inhibitory behaviour of molecules against host-pathogen PPIs and cancer targeted PPIs by taking help of virtual screening and molecular docking. One such approach is anticipating in the infectious diseases and in cancer. Herein, we will primarily consider PPIs of host-pathogen and its involvement in the cancer progression. In silico identification and development of the drug by predicting binding hotspots to make it feasible for the molecular docking and crystallization. The PPI based hotspots prediction of isoform-1/2 of SH3-domain binding protein (SH3-DBP) along with the purification and co-crystallization the host protein against identified drug molecules are tried in our studies.