Repurposing based identification of novel inhibitors against mmps5-mmpl5 efflux pump of Mycobacterium smegmatis: A combined in silico and in vitro study
Loading...
Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
MDPI
Abstract
In the current era of a pandemic, infections of COVID-19 and Tuberculosis (TB) enhance
the detrimental effects of both diseases in suffering individuals. The resistance mechanisms evolving
in Mycobacterium tuberculosis are limiting the efficiency of current therapeutic measures and pressurizing
the stressed medical infrastructures. The bacterial efflux pumps enable the development
of resistance against recently approved drugs such as bedaquiline and clofazimine. Consequently,
the MmpS5-MmpL5 protein system was selected because of its role in efflux pumping of anti-TB
drugs. The MmpS5-MmpL5 systems of Mycobacterium smegmatis were modelled and the virtual
screening was performed using an ASINEX library of 5968 anti-bacterial compounds. The inhibitors
with the highest binding affinities and QSAR based highest predicted inhibitory concentration were
selected. The MmpS5-MmpL5 associated systems with BDE_26593610 and BDD_27860195 showed
highest inhibitory parameters.
Description
Keywords
Tuberculosis, Covid-19, Mycobacterium tuberculosis, Mycobacterium smegmatis
Citation
Shahbaaz, M. et al. (2022). Repurposing based identification of novel inhibitors against mmps5-mmpl5 efflux pump of Mycobacterium smegmatis: A combined in silico and in vitro study. Biomedicines, 10(2), 333. https://doi.org/10.3390/biomedicines10020333