Structure based drug design and molecular docking studies of anti-cancer molecules paclitaxel, etoposide and topotecan using Novel ligands.

In this study,computer aided drug designing approach was applied to predict the suitable docking site in target protein and the interaction of tubulin protein with paclitaxel, etoposide and topotecan was explored by molecular docking using Schrödinger software. Docking score and glide energy were determined with ligands to validate their anticancer properties in order to reduce experimental efforts of studying animal model. The results indicate that etoposide is the best drug for tubulin with a docking score of -4.916 and glide energy of -46.470cal/mol. PMID: 30848204 [PubMed - as supplied by publisher]
Source: Current Drug Discovery Technologies - Category: Drugs & Pharmacology Authors: Tags: Curr Drug Discov Technol Source Type: research