Repurposing based identification of novel inhibitors against mmps5-mmpl5 efflux pump of Mycobacterium smegmatis: A combined in silico and in vitro study

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dc.contributor.authorShahbaaz, Mohd
dc.contributor.authorMaslov, Dmitry A.
dc.contributor.authorVatlin, Aleksey A.
dc.date.accessioned2022-09-19T10:22:42Z
dc.date.available2022-09-19T10:22:42Z
dc.date.issued2022
dc.description.abstractIn 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.en_US
dc.identifier.citationShahbaaz, 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/biomedicines10020333en_US
dc.identifier.issn2227-9059
dc.identifier.urihttps://doi.org/10.3390/biomedicines10020333
dc.identifier.urihttp://hdl.handle.net/10566/7915
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.subjectTuberculosisen_US
dc.subjectCovid-19en_US
dc.subjectMycobacterium tuberculosisen_US
dc.subjectMycobacterium smegmatisen_US
dc.titleRepurposing based identification of novel inhibitors against mmps5-mmpl5 efflux pump of Mycobacterium smegmatis: A combined in silico and in vitro studyen_US
dc.typeArticleen_US

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