Publication

Abstract : pCoumarins are pharmacologically active moiety well known for their wide variety of activities. Coumarin is the combination of benzene and pyrone ring and it belongs to benzo pyrone family. It is available from plants, microorganisms etc. Depending on various substitutions on different positions of coumarin, we get different pharmacological properties like anticancer, antioxidant, antifungal, anti-inflammatory, antiviral, anticoagulant etc. The purpose of this study is to carry out the docking studies of coumarin derivatives containing electrophilic and nucleophilic substitutions with the anticancer target aromatase by using Arguslab version 4.0.1. Fifty four lead molecules were designed and their docking scores were compared with the standard drug Gefitinib. The validation of ligands were performed using Lipinski rule of five. It was observed that nineteen ligands showed better docking score than the standard drug Gefitinib. Phytoconstituents like Isofraxidin, Scopoletin and umbelliferone from Compositae family, which were the source of coumarin nucleus were also taken for the docking analysis. It was observed that most of the lead molecules showed higher docking score than the phytoconstituents./p