Molecular docking studies of deacetylbisacodyl with intestinal sucrase-maltase enzyme
Journal Title: International Journal of Advances in Scientific Research - Year 2016, Vol 2, Issue 12
Abstract
Molecular docking of sucrase-isomaltase with ligand deacetylbisacodyl when subjected to docking analysis using docking server, predicted in-silico result with a free energy of -3.36 Kcal/mol which was agreed well with physiological range for protein-ligand interaction, making bisacodyl probable potent anti-isomaltase molecule. According to docking server Inhibition constant is 5.98Mm which predicts that the ligand is going to inhibits enzyme and result in a clinically relevant drug interaction with a substrate for the enzyme. Hydrogen bond with bond length 3.45A^°is formed between Pro 64 (A) of target and N_1of ligand, which is again indicative of the docking between target and ligand. Excellent electrostatic interactions of polar, hydrophobic, pi-pi and Van der walls are observed. The protein–ligand interaction study showed 6 amino acid residues interaction with the ligand.
Authors and Affiliations
Ramchander Merugu, Uttam Kumar Neerudu, Karunakar Dasa
Keywords
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- EP ID EP335333
- DOI 10.7439/ijasr.v2i12.3821
- Views 108
- Downloads 0
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