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OJBTM
Online
Journal of Bioinformatics ©
Volume 17(2):96-104, 2016.
In
silico docking of curcumin inhibitor with α-Glucosidase in type 2 diabetes
Sanjeeva Prasad Tarigopula,
Department of Zoology, Sri Krishnadevaraya
University, Anantapur, Andhra Pradesh,
ABSTRACT
Tarigopula SP., In silico
docking of curcumin inhibitor with α-Glucosidase in type 2 diabetes, Onl J Bioinform., 17(2):96-104, 2016. α-Glucosidase catalyzes degradation of diet polysaccharides to
absorbable monosaccharide and therefore its inhibition could delay postprandial
hyperglycemia in type 2 diabetes. We describe model docking for potential natural
inhibitors of α-Glucosidase such as curcumin. Homology modeling of human
α-Glucosidase was performed using crystal structure of 2QLY created by Modeller software. The model was refined
after energy minimization validated by Errat procheck and verify 3D graph programs. The stable
structure was then docked with curcumin and its derivatives of natural
compounds selected from the literature. ILE19, LEU20, PRO22, ALA23, MET25,
ASP26, TYR29 and ARG61 of α-Glucosidase were bound to inhibitors by strong
hydrogen interaction and the results suggested that TYR77, VAL78, ASN82, ILE83,
GLU102 residues in α-Glucosidase were also involved in hydrogen bonding contributing
to stability of the complex. A curcumin derivative (34) showed best docking
result with α-glucosidase.
Key words: Curcumin, Alpha glucosidase, modeling and docking