Generative AI, molecular docking and molecular dynamics simulations assisted identification of novel transcriptional repressor EthR inhibitors to target Mycobacterium tuberculosis

Abstract excerpt

(Mtb) continuing to be a leading cause of mortality worldwide. Despite efforts to control the disease, the emergence of multi-drug-resistant (MDR) and extensively drug-resistant (XDR) TB strains presents a significant challenge to conventional treatment approaches. Addressing this challenge requires the development of novel anti-TB drug molecules. This study employed de novo drug design approaches to explore new...

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