Structure-based discovery of novel inhibitors of Mycobacterium tuberculosis CYP121 from Indonesian natural products

•CYP121 plays an essential role in targeting multidrug-resistant (MDR) and extensively drug-resistant (XDR) TB bacteria.•Forty-eight pharmacophore screening were possessed, where sixteen constituents were found as new antituberculosis potential.•Medicinal plants, including Rhoeo spathacea and Pluchea indica are great sources to have good antituberculosis activities.•Kaempferol (KAE) and benzyl derivative (KAE3) are identified as great CYP121 inhibitors.