UPLC-MS metabolite profiling and antioxidant efficacy of Neopestalotiopsisclavispora isolated from Oroxylum indicum (L.) Kurz Stem Bark

Endophytic fungi represent a valuable source of bioactive compounds with diverse pharmacological properties. In this study, we explored the antioxidant potential of secondary metabolites produced by Neopestalotiopsis clavispora (N.clavispora) , an endophytic fungus isolated from Oroxylum indicum Kurz stem bark. N.clavispora extract was subjected to UPLC-MS analysis to profile its bioactive components, and its antioxidant capacity was assessed using the DPPH (1,1-diphenyl-2-picrylhydrazyl) free radical scavenging assay. For in vivo evaluation, Swiss albino mice were administered with 100 mg/kg bodyweight dose of extract for five consecutive days, followed by exposure to 2 Gy of gamma radiation at a dose rate of 3.58 Gy/min. Subsequent measurements of superoxide dismutase (SOD) activity in liver homogenate were conducted to assess antioxidant enzyme response. The data obtained from UPLC-MS, showed, cimicifoetiside B (identified by UNIFI database matching; 44% relative abundance) as the predominant metabolite. N. clavispora extract showed moderate DPPH scavenging (IC₅₀ 82.86 μg/mL vs ascorbic acid 19.01 μg/mL). Molecular docking using cimicifoetiside B against the antioxidant enzyme Superoxide dismutase (SOD), revealing a docking score of −4.96 kcal/mol with 1 hydrogen bond. Molecular dynamics simulations confirmed the interaction with a binding energy of –12.36 ± 02.32 kcal/mol. Binding affinities and molecular interaction profiles indicated possible association with SOD. In vivo , N.clavispora extract at 100 mg/kg body weight/day yielded SOD activity of 1.98 ± 0.38 vs. radiation group 0.78 ± 0.13. These results suggest N.clavispora may have antioxidant related activity under the conditions tested, supporting further in vitro and in vivo studies.