COMPARATIVE MOLECULAR DOCKING ANALYSIS OF VARIOUS PHYTOCHEMICALS AS β-LACTAMASE INHIBITORS

International Journal of Pharmaceutical Research and Innovation, Vol. 8, 2015, 1-7

Anupma Malik , Sunita Dalal

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ABSTRACT

The management of the multi-drug resistant strains of both Gram-negative and Gram-positive pathogens has become increasingly difficult because of the β-lactamase production which confers resistance to the β-lactam antibiotics by catalyzing the cleavage of the β-lactam ring to yield inactive products. The present study was formulated to analyze the drug-likeliness and β-lactamase inhibitory potential of fifteen phytochemicals by ADME (Absorption, Distribution, Metabolism and Excretion) and docking studies. In silico docking studies were carried out using GLIDE. The results showed that all the phytochemicals showed GLIDE score ranging between -2.36 to -8.20 when compared with that of the standard Clauvenic acid (-2.16). In silico studies also showed that flavonoids and sterols exhibited significant inhibitory potential as compared to other classes of phytochemicals. Docking and ADME studies revealed that out of 15 phytochemicals, β-Sitosterol (GLIDE Score -8.20) possessed the appreciable inhibitory profile against β–lactamase and scientifically validates its use as a β-lactamase inhibitor.

KEYWORDS: Antibiotic-resistance, β-Lactamase, β-lactam antibiotics, docking, β-Sitosterol.