Artikel Moleculer Docking

Tuberculosis (TB) is a chronic infectious disease caused by Mycobacterium tuberculosis and remains a major global health challenge. Rising drug resistance necessitates the discovery of new therapeutics with alternative molecular targets. This study evaluates ten bioactive compounds derived from Justicia gendarussa, using docking data from the “Data yang Ditampilkan pada Artikel” file, to identify potential inhibition of the Ascorbate Peroxidase From Soybean Cytosol protein involved in iron-binding mechanisms of M. tuberculosis. Molecular docking was performed using Moe Exe, and redocking validation yielded an RMSD value of 0.9962 Å, indicating reliable accuracy. Results showed that squalene exhibited the strongest binding affinity (−9.718 kcal/mol), followed by flavonoids such as apigenin, naringenin, and kaempferol, which demonstrated a favorable balance of affinity and drug-likeness properties. As a control, isoniazid—the first-line anti-TB drug—showed a weaker affinity (−4.21 kcal/mol), suggesting that J. gendarussa compounds may more effectively target the Ascorbate Peroxidase From Soybean Cytosol protein. These findings highlight the potential of Justicia gendarussa as a promising natural source for developing TB drug candidates with novel mechanisms of action