Karakoti Himani, Mahawer Sonu Kumar, Tewari Monika, Kumar Ravendra, Prakash Om, de Oliveira Mozaniel Santana, Rawat Dharmendra Singh
Department of Chemistry, College of Basic Sciences and Humanities, G.B. Pant University of Agriculture and Technology, Pantnagar 263145, U.S. Nagar, Uttarakhand, India.
Campus de Pesquisa-Museu Paraense Emílio Goeldi-Botany Coordination, Av. Perimetral, 1901-Terra Firme, Belém 66077-830, PA, Brazil.
Antioxidants (Basel). 2022 Sep 27;11(10):1911. doi: 10.3390/antiox11101911.
A comparative study of volatiles, antioxidant activity, phytotoxic activity, as well as in silico molecular docking and ADMET study, was conducted for essential oils from three species, viz., , , and . Essential oils (OEs) extracted by hydrodistillation were subjected to compositional analysis using GC-MS. A total number of 37, 45, and 43 components were identified in , , and , respectively. The antioxidant activity of EOs, assessed using different radical-scavenging (DPPH, HO and NO), reducing power, and metal chelating assays, were found to be significant as compared with those of the standards. The phytotoxic potential of the EOs was performed in the receptor species (wild radish) and the EOs showed different levels of intensity of seed germination inhibition and root and shoot length inhibition. The molecular docking study was conducted to screen the antioxidant and phytotoxic activity of the major and potent compounds against human protein target, peroxiredoxin 5, and 4-hydroxyphenylpyruvate dioxygenase protein (HPPD). Results showed good binding affinities and attributed the strongest inhibitory activity to 13--manoyl oxide for both the target proteins.
对三种植物（即[未提及具体植物名称1]、[未提及具体植物名称2]和[未提及具体植物名称3]）的精油进行了挥发物、抗氧化活性、植物毒性活性以及计算机模拟分子对接和ADMET研究的比较研究。通过水蒸馏法提取的精油采用气相色谱 - 质谱联用仪进行成分分析。在[未提及具体植物名称1]、[未提及具体植物名称2]和[未提及具体植物名称3]中分别鉴定出37、45和43种成分。与标准品相比，使用不同的自由基清除（DPPH、HO和NO）、还原能力和金属螯合测定法评估的精油抗氧化活性显著。在受体物种[未提及具体植物名称4]（野生萝卜）中进行了精油的植物毒性潜力研究，精油对种子萌发抑制以及根和芽长度抑制表现出不同程度的强度。进行分子对接研究以筛选主要和有效化合物对人类蛋白质靶点过氧化物还原酶5和4 - 羟基苯丙酮酸双加氧酶蛋白（HPPD）的抗氧化和植物毒性活性。结果显示出良好的结合亲和力，并将两种目标蛋白的最强抑制活性归因于13 - 异丁酰氧基 - 11 - 酮 - 齐墩果烷。
