PT - JOURNAL ARTICLE AU - Rajesh Kumar Singh AU - Amit Ranjan AU - Ruchita Tripathi AU - Akhileshwar Kumar Srivastava AU - Monika Singh AU - Abhishek Kumar AU - Anil Kumar Singh AU - Kamal Nayan Dwivedi AU - Neelam Atri AU - Santosh Kumar Singh TI - Virtual screening of MAP-<em>Tau</em> protein inhibitors from <em>Semecarpus anacardium</em> Linn. leaf extract for cancer prevention AID - 10.1101/2020.01.08.899708 DP - 2020 Jan 01 TA - bioRxiv PG - 2020.01.08.899708 4099 - http://biorxiv.org/content/early/2020/01/10/2020.01.08.899708.short 4100 - http://biorxiv.org/content/early/2020/01/10/2020.01.08.899708.full AB - Semecarpus anacardium is a well known Indian medicinal plant with various medicinal properties like hypoglycemic, antioxidant, anticancer, anti-inflammatory, anti-geriatric, antimicrobial and hair growth promoter, etc. The molecular mechanism of metabolites from fruiting bodies of S. anacardium against cancer has been described but anticancerous properties in its leaves are still unknown. The leaves were extracted in petroleum ether, ethyl acetate and methanol and assayed for anticancer activity using MTT assay. The active extract was evaluated for mode of cell death induction using EtBr-AO double staining and analyzed for phytochemical constituents using GC-MS, followed by molecular docking studies for exploration of possibility for anticancer agents and Drugability. In this study, ethyl acetate extract of leaf was found potent cytotoxic in MCF-7 cells and also induced apoptosis. It has also found the SLE is safe for normal cells. The molecular docking studies were done to explore the probable mechanism of action of the extract which showed 9 compounds are targeting the microtubule-associated protein tau (MAPT). MAPT promotes assembling and prevents disassembling to arrest the cell cycle. The overexpression of MAPT induces chemoresistance to cancerous cells against conventional drugs like paclitaxel. We have identified 17 compounds from ethyl acetate extract of S. anacardium leaves and drawn its chemical structure by using chembiodraw software to transform into pdb format. Further, the compounds have been subjected for molecular docking study to investigate its interactive efficiency with MAPT protein. The compound 13 had higher interactive potential to MAPT with binding energy −31.75 kcal/mol and lowest binding energy (−15.44 kcal/mol) was observed in compound 6. The present study suggested that the compounds from leaves of S. anacardium could be alternative approach of conventional drug for cancer treatment with cost effective and less side effect.MAPTMicrotubule associated protein-Tau.GC-MSGas chromatography-Mass spectroscopy.G2/MGap 2/Mitosis phase.PTXPaclitaxel.PDBProtein data bank.