Paper Title
Rational Design of Aspergillusidone A-F Isolated from Marine-Derived Fungus Aspergillus unguis as New PknG Inhibitors

Aspergillusidone A-F were isolated from marine-derived fungus Aspergillus unguis. Several inhibitory activities against potential target of these compounds were reported. To help biomedical science to find new inhibitory activity of Aspergillusidone A-F bioactive compounds against new potential targets, we aim to find new inhibitory activity against tuberculosis, the problem infection disease in Thailand. Molecular docking calculations was employed to model Aspergillusidone A-F complexed with M. tuberculosis PknG. The obtained results revealed that Aspergillusidone A was strongest bound to ATP binding site of M. tuberculosis PknG with docking score of -9.08 kcal/mol. Based on MD simulations followed by MM-GBSA interaction energy calculations, the crucial interactions of this compound are hydrogen bond interactions between Aspergillusidone A and Lys181, Glu233, Val235 and Arg242. In addition, molecular behavior Aspergillusidone A/PknG complexed was provided the key information to develop as highly specific PknG inhibitors. Therefore, the obtained results from this study guide to design the new potential bioactive compounds and biological assay evaluation against PknG and M. tuberculosis cell to find new anti-tuberculosis agents. Index Terms — Aspergillusidone, biomedical science, PknG, tuberculosis, molecular modeling.