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Online Journal of Bioinformatics ©
Volume 16 (1): 98-108, 2015.
In silico binding of Piper longum plant anti-diabetic derivatives with alpha glucosidase.
UV Sharmila1., Ashish Kumar Sharma2*., Gaurav Sharma3
Department of 1Pharmacology, 3Microbiology Suresh Gyan Vihar University, 2Pharmacology., Arya College of Pharmacy, Kukas, Jaipur, Rajasthan, India.
UV Sharmila, Sharma AR, Sharma G., In silico binding of Piper longum plant anti-diabetic derivatives with alpha glucosidase, Onl J Bioinform, 16 (1): 98-108, 2015. In silico binding of sesamin, pellitorine, guinesine, brachystamide B and pipataline from Piper longum with homo sapiens alpha glucosidase is described. Crystal structure of alpha glucosidase was derived from Protein Data Bank (PDB_ID: 3TON) and potential binding sites were searched with CASTP server. Molecular docking was performed using genetic optimization of ligand docking software based on genetic algorithm (GA), to determine binding orientation into the alpha glucosidase structure. Potential anti-diabetic effects of the plant compounds were identified by pre-ADMET software. Docked compounds interacted between an oxygen atom with alpha glucosidase. In the binding pocket, common H-bonding interactions occurred between all docked compounds and 1157ASP, 1159PRO, 1251TYR, 1252GLY, 1253TYR, 1254GLN, 1279ASP, 1280ILE, 1281ASP, 1283MET and 1285ARG, confirming in vitro data. Sesamin had greatest In silico inhibitory effect on alpha glucosidase.
Key words: Alpha glucosidase, docking, Sesamin, diabetes, Piper longum.