Evaluation of antimycobacterial, antibacterial, and anticancer activities of new nodulisporacid derivatives isolated from endophytic fungus Hypoxylon pulicicidum using in silico studies

Chemical investigation of the methanolic fraction of fungal endophyte Hypoxylon pulicicidum isolated from leaf of Lantana camara, led to the isolation of one previously undescribed tetronic acid methyl ester mixture of nodulisporoates A and B (1 and 2), along with one known compound, pestalotiopyrone N (3). The structure of the mixture of nodulisporoates A and B was elucidated by spectroscopic analyses. The compounds' pharmacodynamics, pharmacokinetics, and biological activities were performed using in silico approaches. The results of molecular docking revealed that 1 had the best binding energy with the InhA and PanK proteins, while 2 had the best binding energy with MabA, which were better than isoniazid. Similarly, on the selected bacterial proteins, 1 and 2 had better binding energies with the AGNt protein, which also were greater than those of ciprofloxacin. To the best of our knowledge this is the first report presenting the antimycobacterial properties of each diasteroisomeric form of nodulisporacid derivative, proving that it is a potential antitubercular agent for further development in the pharmaceutical industry.