Anticancer Activity of Anti-Tubercular Compound(s) Designed on Pyrrolyl Benzohydrazine Scaffolds: A Repurposing Study

The present study explored anti-tubercular pyrrole derivatives against cancer targets using different in silico and vitro approaches. Initially, nineteen pyrrolyl benzohydrazide were screened a potent target PLK1 an AutoDock Vina approach. Out of the derivatives, two most C8 [N′-(4-(1H-pyrrol-1-yl) benzoyl)-3-chlorobenzohydrazide] C18 benzoyl)-4-nitrobenzohydrazide], subjected to molecular simulation analysis for 100 ns trajectory. Further, these tested A549, MCF-7, HepG2 cell lines MTT proliferation assay. Apoptotic cycle DAPI assays also performed on A549 lines. Molecular dynamic revealed that stability C8–PLK1 protein complex during trajectory run was better than C18–PLK1 complex. In addition, showed lower IC50 values lines, comparison C18. Thus, selected cycle, apoptosis, analysis. Interestingly, resulted significant arrest cells at G2/M phase, annexin V-FITC/PI increase (from 6.27% 60.52%) percentage apoptotic cells. findings suggest compound (C8) could be translated into repurposed candidate lung cancer. Nevertheless, vivo assessment is necessary further confirm outcome its clinical translation.