Chongloi Vahshi, Gogoi Partha Pratim, Sangma Samson Rosly, Sinha Upasana Bora, Bora Plaban, Phukan Mayur Mausoom
Department of Forestry, School of Sciences, Nagaland University, Lumami, 798627, Nagaland, India.
Department of Chemistry, School of Sciences, Nagaland University, Lumami, 798627, Nagaland, India.
Environ Sci Pollut Res Int. 2025 Jun;32(30):18260-18277. doi: 10.1007/s11356-025-36741-5. Epub 2025 Jul 15.
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.
从入侵物种（IS）生物质的热化学转化中获得的生物油，需要深入研究和分析以获取具有治疗价值的生物活性化合物。因此，可持续的生物质增值、化学表征、生物活性测定和计算机辅助药物发现构成了本次对入侵植物牙买加假马鞭全株生物油研究的一部分。生物质的热化学转化通过在30℃/分钟的加热速率下从环境温度到700℃的热解开始。热重分析表明生物质具有快速降解特性。光谱分析鉴定出多种有机化合物，包括脂肪族、芳香族、醛类、酮类和酚类，这证明了其作为有价值化学原料的潜力。该生物油通过以232.42±1.1μg/ml的半数抑制浓度值中和自由基显示出强大的抗氧化潜力，并对白色念珠菌具有强大的抗菌活性，最大抑菌圈为19.48±0.8mm。这可能归因于生物油中生物活性化合物的复杂光谱，突出了其在药物应用方面的候选资格。分子对接研究进一步确定了关键生物活性配体，包括3,5-二甲氧基-4-羟基甲苯和2-甲氧基苯酚，它们对已确立的乳腺癌治疗药物如阿那曲唑和来曲唑表现出显著的结合亲和力。适当的生物资源利用、生物活性分析和生物油应用的整合有力地肯定了从重新利用的入侵物种生物质中实现治疗突破和未来药物发现的潜力。
