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In pursuit of new antitubercular agents, we here report the antimycobacterial (H 37 Rv) and DNA gyrase inhibitory potential of daidzein and khellin natural products (NPs). We procured a total of 16 NPs based on their pharmacophoric similarities with known antimycobacterial compounds. The H 37 Rv strain of M. tuberculosis was found to be susceptible to only two out of the 16 NPs procured; specifically, daidzein and khellin each exhibited an MIC of 25 μg/mL. Moreover, daidzein and khellin inhibited the DNA gyrase enzyme with IC 50 values of 0.042 and 0.822 μg/mL, respectively, compared to ciprofloxacin with an IC 50 value of 0.018 μg/mL. Daidzein and khellin were found to have lower toxicity toward the vero cell line, with IC 50 values of 160.81 and 300.23 μg/mL, respectively. Further, molecular docking study and MD simulation of daidzein indicated that it remained stable inside the cavity of DNA GyrB domain for 100 ns.

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