An in Silico Study of Selected Compounds from Garcinia spp. to Fight against Multidrug Resistant Bacteria

Abstract

Abstract

Background: Antibiotic resistant bacteria have emerged as a global threat. They have limited the number of available treatment options. New Delhi Metallo-beta-lactamase-1 (NDM-1) mediated drug resistance and efflux pump mediated drug resistance are among the major mechanisms associated with multidrug resistance.

Objective: In our study, potential NDM-1 inhibitors as well as efflux pump inhibitors were identified through reverse chemogenomics from Garcinia spp. to deal with multidrug resistant bacteria.

Method: Selected compounds from Garcinia spp. were screened for inhibitory activity against NDM-1 and efflux pump protein AcrB through subsequent comparative molecular docking. The compounds were filtered through Lipinski filter as well as ADME-Tox filter.

Result: From docking analysis and MIC calculations, it was found that the xanthones have greater potential to act as efflux pump inhibitors than garcinol, as they showed higher docking docking values against AcrB than NDM-1 target protein; while Garcinol showed better scores against NDM-1 target protein. All the ligands possess drug like characters as they passed the Lipinski filter as well as ADME-Tox screening.

Conclusion: From the study, it was seen that Garcinol and xanthones present in Garcinia spp., which possess medicinal value might act as potential inhibitors of efflux pump or NDM-1.

Keywords: Antibiotic resistance, efflux pump, NDM-1, autodock, QSAR, ADMET

Cite this Article

Bonashree Phukan, Partha Sarathi Borah, Seema Barman et al. An in silico study of selected compounds from Garcinia spp. to Fight Against Multidrug Resistant Bacteria. Research & Reviews: A Journal of Bioinformatics. 2017; 4(2): 1–4p.