Abstract

New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. Docking of small molecules in the receptor binding site is a vital part of structure based drug design. The current study deals with the evaluation of chalcone derivatives with various targets of Mycobacterium, Cancer and anti-oxidant using in-silico docking studies. In this perspective, chalcone derivatives like peroxide derivatives and nitropropane derivatives are docked with targets like 1z5v (Tubulin gamma-1-chain), 1yfz (Hypoxanthine-guanine phosphoribosyl transferase), 1pxx (Prostaglandin G/H Synthase 2), Protease (1a30), Reverse Transcriptase (1cot), Vascular Endothelial Cells Growth factor receptor (1y6a). In-silico docking studies were carried out using mcule online docking. OSIRIS property explorer used to explore the molecular properties. Metabolic sites are predicted using metaprint2D.