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OJBTM
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.
ABSTRACT
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.