Antioxidant, antimicrobial and in silico investigations on pyrolytic bio-oil from invasive Stachytarpheta jamaicensis.

Bio-oils, obtained from thermochemical conversion of invasive species (IS) biomass, require in-depth research and analysis to access its bioactive compounds with therapeutic value. Therefore, sustainable biomass valorization, chemical characterization, bioactive assays and in silico drug discovery formed part of the present investigation on the bio-oil derived from the entire shrub of invasive Stachytarpheta jamaicensis. The thermochemical conversion of biomass was initiated by pyrolysis ranging from ambient to 700 °C, at a heating rate of 30 °C/min. Thermogravimetric analysis demonstrated a rapid degradation profile of the biomass. Spectroscopic analyses identified a diverse array of organic compounds including aliphatics, aromatics, aldehydes, ketones and phenols that endorsed its valuable chemical feedstock potential. The bio-oil displayed strong antioxidant potential by neutralizing free radicals with a half-maximal inhibitory concentration value of 232.42 ± 1.1 µg/ml, and potent antimicrobial activity with the highest zone of inhibition of 19.48 ± 0.8 mm against Candida albicans. This may be attributed to the complex spectrum of bioactive compounds in the bio-oil, highlighting its candidature for pharmaceutical applications. Molecular docking studies further identified key bioactive ligands including 3,5-dimethoxy-4-hydroxytoluene and phenol, 2-methoxy- that mirrored notable binding affinities to well-established breast cancer therapeutics such as anastrozole and letrozole. The integration of appropriate bioresource utilization, bioactive profiling and bio-oil application strongly affirmed the potential for therapeutic breakthroughs and futuristic drug discovery from repurposed invasive species biomass.