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Abstract

ANALYSIS AND EVALUATION OF A POTENTIAL LIGAND ON SULFONYLUREA RECEPTOR (SUR1) FOR TREATMENT OF DIABETES MELLITUS TYPE (II) EMPLOYING MOLECULAR SIMULATIONS

*Neerja Shukla

ABSTRACT

Nowadays most of the drugs used in the treatment of type-2 diabetes target the sulfonylurea receptor stimulating insulin release. Targeting sulfonylurea may provide an important help for the development of drugs against type-2 diabetes. However, absence of tertiary structure of sulfonylurea limits the possibilities of structure based drug designing. In the present work, we have explored the 3D structure of sulfonylurea receptor using homology approach and in silico ADME (absorption, distribution, metabolism and excretion) predictions. Based on the active sites we have screened the glibenclamide [IUPAC name: 5-chloro-N-(4-[N- (cyclohexylcarbamoyl)sulfamoyl]phenethyl)-2-methoxybenzamide] inhibitor as well as our proposed ligand molecule [IUPAC name: N-(cyclohexylcarbamoyl)-3-[(7- imino-1-oxo-4,7- dihydro-1H-inden-4-yl)methyl]-benzenesulfonamide] against modeled protein using different docking programmes and ADME predictions are also done for understanding the pharmacokinetic properties. The proposed ligand molecule [IUPAC name: N- (cyclohexylcarbamoyl)-3-[(7-imino-1-oxo-4,7-dihydro-1H-inden-4-yl)methyl] benzenesulfonamide] shows better binding efficiency with greater binding energy, BE=- 7.98. It binds with 3 hydrogen bonds with the receptor protein, heat of formation is also greater (Hf=- 73.476) also having greater aqueous solubility (Log S=-3.44), partition coefficient is lowered (cLog P=2.79), topological surface area, (TPSA=116.19) is increased, all these values support that the proposed ligand is highly efficient and potent for treatment of diabetes mellitus type (II) than the present drug- glibenclamide [IUPAC name: 5-chloro-N-(4-[N- (cyclohexylcarbamoyl)sulfamoyl]phenethyl)-2-methoxybenzamide].

Keywords: Glibenclamide, Docking, ADME, Type-2 diabetes.


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