In silico Evaluation of Bioactive Compounds from Endophytic Fungus Nigrospora oryzae UILRZ1 as Potential Inhibitors of Targets in Resistant Bacteria
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Date
2026
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Elsevier
Abstract
The widespread use of antibiotics has led to an increase in hospital-acquired infections. The increasing preva lence of these infections has renewed interest in exploring bioactive compounds from sources such as endophytic
fungi. Thus, this study aimed to use in silico methods to evaluate the antibacterial activity of γ-tocopherol,
α-amyrin, and 3β-acetoxy-5-bisnorcholenic acid obtained from the endophytic Nigrospora oryzae UILRZ1 as po tential inhibitors of clinically relevant resistant bacteria. In this study, we used three-dimensional structures of
protein targets, including tyrosyl-tRNA synthetase, DNA gyrase, SHV-1 beta-lactamase, penicillin-binding pro teins, topoisomerase, and dihydrofolate reductase. The UniProt database was used to retrieve the targets, and
Glide’s Protein Wizard was used to prepare them. γ-tocopherol, 3β-acetoxy-5-bisnorcholenic acid, and α-amyrin
were obtained from the PubChem database as ligands. SiteMap was chosen for binding site prediction, and
Schrodinger ¨ ’s Glide software was employed for molecular docking. Lipinski’s Rule of Five was used to evaluate
the pharmacokinetic and pharmacodynamic properties of the ligands. The results showed that the ligand–protein
interactions were stable and specific. γ-tocopherol (–5.43 kcal/mol) exhibited the strongest affinity, making it a
promising candidate for developing novel antibiotics effective against resistant pathogens. The findings highlight
that the identified bioactive compounds can be obtained from Nigrospora oryzae and exhibit promising anti bacterial activity, which warrants further exploration in future studies. The results also have implications for the
discovery of novel derivatives from endophytic fungi for addressing antibiotic resistance.
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Keywords
Protein targets γ-tocopherol ADMET Endophytic fungi Antibiotic resistance
Citation
Zakariyah et al., 2026