Characterization and Computational Insights into the Potential Biological Activity of 4-Hydroxyphenyl 8-Chlorooctanoate Purified from Endophytic Fusarium solani

Abstract

Endophytes are important sources of bioactive secondary metabolites with therapeutic and agricultural relevance. This study reports the isolation and characterization of bioactive compounds from endophytic Fusarium solani associated with Solanum surattense. The fungal strain, selected after preliminary screening for its antimicrobial potential, was identified through morphological and molecular methods. A pure compound, 4-hydroxyphenyl 8-chlorooctanoate with a molecular mass of 270, was obtained and structurally characterized using GC–MS, FTIR, and NMR spectroscopy. Its anti-microbial potential was evaluated through molecular docking against key bacterial (Staphylococcus aureus) and fungal (Aspergillus fumigatus) targets, showing notable binding affinities with ClpP protease (−7.1 kcal/mol) and 14α-demethylase (−7.4 kcal/mol), respectively. Molecular dynamics simulations further confirmed the stability of the 5FRB-compound complex, with lower RMSD and RMSF values indicating strong structural integrity. Supporting analyses (B-factor and radius of gyration) confirmed the compactness and rigidity of the complex. These findings highlight the potential of 4-hydroxyphenyl 8-chlorooctanoate as a promising antimicrobial agent and provide a strong basis for further in vitro and in vivo validation of the purified compound as an antimicrobial candidate.