in silico screening and molecular dynamics simulations study to identify novel potent inhibitors against Mycobacterium tuberculosis DnaG primase

Acta Tropica(2019)

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摘要
•Growing multi drug resistance (MDR) and extensive drug resistance (XDR) are the major short comings of the present treatment of tuberculosis.•DnaG primase is a promising drug target that has role in initiation of DNA replication.•Diverse chemical compound libraries were screened in silico to identify the potential inhibitors against DnaG primase.•Four potent drug-like compounds identified and validated by molecular dynamics simulations.•Lys 101, Glu 137 and Asp 188 in the active site of DnaG primase predominantly formed the hydrogen bonds with the drug-like compounds.
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关键词
DnaG primase,Mycobacterium tuberculosis,Homology modeling,in silico screening,Molecular dynamics simulations
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