Objective: To identify the novel and simple bioactive antiandrogens, that can overcome to side effects as well as drug resistance. Methods: The AutoDock Vina (ADT) 1.5.6 software is used for molecular docking purposes. The molecular structures were drawn in ChemBiodraw ultra and by the help of ChemBiodraw 3D, all structures were energy minimized by MM2 method and converted to pdb extension file...

Selective side-chain residue flexibility is an option available on AutoDock Vina docking software. This approach is promising as it attempts to provide a more realistic ligand-protein interaction environment without an unmanageable increase in computer processing time. However, studies validating this approach are still scarce. VEGFR-2 (vascular endothelial growth factor receptor 2), a known pr...

Recovery of the P53 tumor suppressor pathway via small molecule inhibitors of onco-protein MDM2 highlights the critical role of computational methodologies in targeted cancer therapies. Molecular docking programs in particular, have become an essential tool in computer-aided drug design by providing a quantitative ranking of predicted binding geometries of small ligands to macro-molecular targe...

BACKGROUND Cross-docking is an approach to find the best holo structures among multiple structures available for a target protein. RESULTS CrossDocker significantly decreases the time needed for setting parameters and inputs for performing multiple dockings, data collection and subsequent analysis. CONCLUSION CrossDocker was written in Python language and is available as executable binary f...

Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process. Several drugs have already been successfully repurposed for other clinical conditions including drug resistant tuberculosis (DR-TB). Though TB can be cured completely wit...

Recovery of the P53 tumor suppressor pathway via small molecule inhibitors of oncoprotein MDM2 highlights the critical role of computational methodologies in targeted cancer therapies. Molecular docking programs in particular, have become essential during computeraided drug design by providing a quantitative ranking of predicted binding geometries of small ligands to proteins based on binding f...