Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
Department of Pharmacy, Faculty of Biological Science and Technology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
J Ethnopharmacol. 2022 Mar 1;285:114900. doi: 10.1016/j.jep.2021.114900. Epub 2021 Dec 9.
Medicinal plants are sources of chemical treasures that can be used in treatment of different diseases, including inflammatory disorders. Traditionally, Heritiera littoralis, Ceriops decandra, Ligustrum sinense, and Polyscias scutellaria are used to treat pain, hepatitis, breast inflammation. The present research was designed to explore phytochemicals from the ethanol extracts of H. littoralis, C. decandra, L. sinense, and P. scutellaria to discern the possible pharmacophore (s) in the treatment of inflammatory disorders.
The chemical compounds of experimental plants were identified through GC-MS analysis. Furthermore, in-vitro anti-inflammatory activity was assessed in human erythrocytes and an in-silico study was appraised against COX-2.
The experimental extracts totally revealed 77 compounds in GC-MS analysis and all the extracts showed anti-inflammatory activity in in-vitro assays. The most favorable phytochemicals as anti-inflammatory agents were selected via ADMET profiling and molecular docking with specific protein of the COX-2 enzyme. Molecular dynamics simulation (MDS) confirmed the stability of the selected natural compound at the binding site of the protein. Three phytochemicals exhibited the better competitive result than the conventional anti-inflammatory drug naproxen in molecular docking and MDS studies.
Both experimental and computational studies have scientifically revealed the folklore uses of the experimental medicinal plants in inflammatory disorders. Overall, N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide (PubChem CID: 575170); Benzeneethanamine, 2-fluoro-. beta., 3, 4-trihydroxy-N-isopropyl (PubChem CID: 547892); and 3,5-di-tert-butylphenol (PubChem CID: 70825) could be the potential leads for COX-2 inhibitor for further evaluation of drug-likeliness.
药用植物是可以用于治疗包括炎症性疾病在内的不同疾病的化学宝库的来源。传统上，海杧果、角果木、女贞和秀丽紫金牛用于治疗疼痛、肝炎、乳腺炎。本研究旨在探索海杧果、角果木、女贞和秀丽紫金牛乙醇提取物中的植物化学物质，以发现治疗炎症性疾病的可能药效团（s）。
通过 GC-MS 分析鉴定实验植物的化合物。此外，在人红细胞中评估了体外抗炎活性，并对 COX-2 进行了计算机评估。
实验提取物在 GC-MS 分析中总共显示 77 种化合物，所有提取物在体外试验中均显示出抗炎活性。通过 ADMET 分析和与 COX-2 酶特定蛋白的分子对接，选择最有利的抗炎植物化学物质。分子动力学模拟 (MDS) 证实所选天然化合物在蛋白质结合部位的稳定性。在分子对接和 MDS 研究中，三种植物化学物质显示出比传统抗炎药物萘普生更好的竞争结果。
实验和计算研究均从科学上揭示了实验药用植物在炎症性疾病中的民间用途。总体而言，N-(2-羟基环己基)-4-甲基苯磺酰胺（PubChem CID：575170）；苯乙胺，2-氟-。β.，3,4-三羟基-N-异丙基（PubChem CID：547892）；和 3,5-二叔丁基苯酚（PubChem CID：70825）可能是 COX-2 抑制剂的潜在先导化合物，用于进一步评估药物可能性。
