MOLECULAR DOCKING STUDIES ON PHYTOCONSTITUENTS OF SACCHARUM SPONTANEUM (LINN).AGAINST ?-AMYLASE ENZYME
R. Ramprasad*, J. Amutha Iswarya Devi, Nilsha Anil and S. R. Senthil Kumar
ABSTRACT
The purpose of the study is to evaluate the α-amylase inhibitory activity of active constituents present in
Saccharum spontaneum (Linn) using in silico docking studies. In this perspective, active plant constituent ligands
were prepared for the docking evaluation. Acarbose, a known α-amylase inhibitor was used as the standard. In
silico docking studies were carried out using recent version of GLIDE software v5.5 developed by Schrödinger.
These results showed that all the active constituents showed binding energy ranging between -1.07958 to -6.38973
kcal/mol when compared with that of the standard (-6.3kcal/mol). 1,2-Benzenedicarboxylic acid, diisooctyl
ester.mol, Vitamin D3.mol, 2-Propyl-tetrahydropyran-3-ol, d-Mannose.mol, 2H-Pyran, 2-(7Ptadecynyloxy)
tetrahydro, 2,4-Octadienoic acid, 7-hydroxy-6-methyl, 2-Furancarboxaldehyde, 5-(hydroxymethyl) contributed
excellent α-amylase inhibitory activity because of its structuralpaameters. These molecular docking analyses lead
to the further development to identify the potent α-amylase inhibitors for the treatment of diabetes.
Keywords: Saccharum spontaneum (Linn), Molecular Docking, ?-amylase, anti-diabetic.
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