SCREENING OF ASHITABA (ANGELICA KEISKEI K.) COMPOUNDS AS POTENTIAL MYCOBACTERIUM TUBERCULOSIS KASA INHIBITORS

Objective: Tuberculosis (TB) is a major global issue, mainly owing to the emergence of antibiotic-resistant strains disease's causative agent, Mycobacterium tuberculosis. The current standard treatment for tuberculosis entails prolonged course antibiotics with toxic side effects and accompanied by low patient compliance. Therefore, developing discovering TB medications critical obtaining drugs that are more effective sensitive Ashitaba (Angelica keiskei K.) has reported extract chalcone have anti-TB properties, but responsible compound not been yet. This study aimed identify profile metabolites present in their interaction KasA.
 Methods: To suggest these, we used molecular docking dynamic predict interactions 40 selected compounds from against KasA (PDB ID 2WGE).
 Results: results identified top two as xanthoangelol I (XAI) (2E)-1-[4-hydroxy-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)-2-propen-1-one (4HH), bond free energies of-12.03 and-11.87 kcal/mol, respectively. Based on dynamics simulations, XAI was stronger than 4HH stabilizing complexes 2WGE total energy (ΔGbind, MMGBSA) of-54.8512 and-37.8836 respectively.
 Conclusion: It can be concluded most potent inhibitor KasA.