背景:将植物用于医疗目的的传统用途,叫做植物医学,已知可以缓解疼痛。在孟加拉国,Chakma土著社区一直在使用Allophylusvillosus和Mycetiasinensis治疗各种类型的疼痛和炎症。
目的:这项研究的目的是使用各种方法(例如体外)评估这些植物缓解疼痛的有效性及其抗氧化特性,在体内,和计算技术。此外,调查还将分析这些植物中存在的植物化学物质。
方法:我们对瑞士白化病小鼠进行了体内镇痛实验,并对COX-2和15-LOX-2酶进行了计算机抑制活性。DPPH的评估,反自由基活动(ARA)FRAP,H2O2自由基清除,降低两种植物的功率进行显著的%抑制,具有可耐受的IC50。通过FTIR和GC-MS分析证明了植物化学物质官能团的定性筛选。
结果:在瑞士白化病小鼠中,乙酸乙酯(EtOAc)分馏的冬青提取物以及乙醇提取物和所有分馏的Allophoisvillosus提取物均报告了显着百分比(%)的扭体抑制作用(p<0.05)浓度为250mg和500mg,用于观察扭体镇痛效果。在硅片观察中,根据GC-MS进行了分子对接研究,产生了两种植物的43种植物化合物,以通过靶向COX-2和15-LOX-2酶来筛选其结合亲和力。因此,为了评估和确定分选的植物化合物的有效性,ADMET(吸收,Distribution,代谢,排泄,和毒性)调查,QM(量子力学)的DFT(密度泛函理论),并进行了MDS(分子动力学模拟)。作为结果,化合物如5-(2,4-二叔丁基苯氧基)-5-氧代戊酸;2,4-二叔丁基苯基5-羟基戊酸酯;3,3-二苯基-5-甲基-3H-吡唑;2-O-(6-甲基庚烷-2-基)1-O-辛基苯-二羧酸酯和二辛-3-辛基苯-1,2-甲基羧酸酯。
结论:来自A.villosus&M.的植物化合物sinensis表现出对人类15-脂氧合酶2和环氧合酶2蛋白的潜在拮抗活性。来自这些植物的有效酯化合物具有更潜在的抗伤害感受活性,将来可以用作药物。
BACKGROUND: The traditional use of plants for medicinal purposes, called phytomedicine, has been known to provide relief from pain. In Bangladesh, the Chakma indigenous community has been using Allophylus villosus and Mycetia sinensis to treat various types of pain and inflammation.
OBJECTIVE: The object of this research is to evaluate the effectiveness of these plants in relieving pain and their antioxidant properties using various approaches such as in vitro, in vivo, and computational techniques. Additionally, the investigation will also analyse the phytochemicals present in these plants.
METHODS: We conducted in vivo analgesic experiment on Swiss albino mice and in-silico inhibitory activities on COX-2 & 15-LOX-2 enzymes. Assessment of DPPH, Anti Radical Activities (ARA), FRAP, H2O2 Free Radical Scavenging, Reducing the power of both plants performed significant % inhibition with tolerable IC50. Qualitative screening of functional groups of phytochemicals was précised by FTIR and GC-MS analysis demonstrated phytochemical investigations.
RESULTS: The ethyl acetate (EtOAc) fractioned Mycetia sinensis extract as well as the ethanoic extract and all fractioned extracts of Allophylus villosus have reported a significant percentage (%) of writhing inhibition (p<0.05) with the concentrated doses 250 mg as well as 500 mg among the Swiss albino mice for writhing observation of analgesic effect. In the silico observation, a molecular-docking investigation has performed according to GC-MS generated 43 phyto-compounds of both plants to screen their binding affinity by targeting COX-2 and 15-LOX-2 enzymes. Consequently, in order to assess and ascertain the effectiveness of the sorted phytocompounds, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) investigation, DFT (Density-functional theory) by QM (Quantum mechanics), and MDS (Molecular dynamics simulation) were carried out. As the outcome, compounds like 5-(2,4-ditert-butylphenoxy)-5-oxopentanoic acid; 2,4-ditert-butylphenyl 5-hydroxypentanoate; 3,3-diphenyl-5-methyl-3H-pyrazole; 2-O-(6-methylheptan-2-yl) 1-O-octyl benzene-1,2-dicarboxylate and dioctan-3-yl benzene-1,2-dicarboxylate derived from the ethnic plant A. villosus and another ethnic plant M. sinensis extracts enchants magnificent analgesic inhibitions and performed more significant drug like activities with the targeted enzymes.
CONCLUSIONS: Phytocompounds from A. villosus &M. sinensis exhibited potential antagonist activity against human 15-lipoxygenase-2 and cyclooxygenase-2 proteins. The effective ester compounds from these plants performed more potential anti-nociceptive activity which could be used as a drug in future.