Journal of Tropical Medicine · Published 2025-01-01 · DOI 10.1155/jotm/6631193
Molecular docking and molecular dynamics simulations were conducted to assess propolis compounds of sulabiroin-A, sulabiroin-B, and broussoflavonol F as tuberculosis (TB) inhibitors with rifampicin as the control ligand. TB remains a significant world health concern, requiring the development of new drug candidates to address more drug-resistant variants. The target protein chosen was 3PTY. The molecular docking simulation showed that sulabiroin-A, sulabiroin-B, and broussoflavonol F docking scores are comparable to rifampicin, with the order of docking score from least favorable to more favorable is sulabiroin-B< sulabiroin-A< rifampicin< broussoflavonol F (−3.397, −3.449, −5.256, −5.961). Molecular dynamics simulations also demonstrated that sulabiroin-B exhibited stable interactions with the target protein, comparable to rifampicin, while sulabiroin-A and broussoflavonol F demonstrated increased fluctuation, suggesting possible instability. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) study verified that all three drugs possess advantageous pharmacokinetic characteristics, with broussoflavonol F exhibiting the most favorable safety and tolerability profile. According to these findings, sulabiroin-B is recognized as the most promising candidate for TB treatment owing to its enhanced stability in molecular dynamics simulations, although broussoflavonol F and sulabiroin-A exhibit intermediate promise. Additional experimental validation is advised to verify their therapeutic efficacy.
Abstract from DOAJ. Public domain (CC0 1.0).
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