Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.
Department of Botany, University of Agriculture Faisalabad, Faisalabad 38000, Pakistan.
Molecules. 2022 Apr 7;27(8):2377. doi: 10.3390/molecules27082377.
The use of complementary herbal medicines has recently increased in an attempt to find effective alternative therapies that reduce the adverse effects of chemical drugs. is a rich source of phytochemicals with high antioxidant activity, and thus may possess health benefits. This study used the latest developments in GC-MS coupling with molecular docking techniques to identify and quantify the phytoconstituents in tissue extracts. The results revealed that -butanol (BUT-PA) dry extracts contained total phenolic and flavonoids contents of 21.69 ± 0.28 mgGAE/g and 196.58 ± 6.29 mgGAE/g, respectively. The significant potential of antioxidants was observed through CUPRIC, FRAP, and ABTS methods while the DPPH method showed a moderate antioxidants potential for . Enzymatic antioxidants, superoxide dismutase, peroxidase and catalase also showed a better response in the BUT-PA dry extracts. The thrombolytic activity of the BUT-PA extracts ranged from 0.4 ± 0.32 to 11.2 ± 0.05%. Similarly, hemolytic activity ranged from 5.76 ± 0.15 to 9.26 ± 0.15% using the standard (triton x) method. The BUTPA and CHPA showed moderate acetylcholinesterase and butrylcholinesterase inhibition, ranging from 40.78 ± 0.52 to 58.97 ± 0.33, compared to galantamine. The carrageenan induced hind-paw edema assay, while BUT-PA extracts showed anti-inflammatory properties in a dose-dependent manner. Furthermore, 20 compounds were identified in the BUTPA extracts by GC-MS. Molecular docking was performed to explore the synergistic effect of the GC-MS-identified compounds on COX-1 and COX-2 inhibition. A high binding affinity was observed for Stigmastan-3, 5-diene, Phthalic acid, 3. Alpha-Hydroxy-5, 16-androstenol. The computed binding energies of the compounds revealed that all the compounds have a synergistic effect, preventing inflammation. It was concluded that active phytochemicals were present in with the potential for multiple pharmacological applications as a latent source of pharmaceutically important compounds. This should be further explored to isolate secondary metabolites that can be employed in the treatment of different diseases.
最近，人们越来越多地使用补充草药，试图寻找减少化学药物不良反应的有效替代疗法。 是植物化学物质的丰富来源，具有高抗氧化活性，因此可能具有健康益处。本研究使用最新的 GC-MS 与分子对接技术相结合，鉴定和定量 组织提取物中的植物成分。结果表明，-丁醇 （BUT-PA）干提取物分别含有 21.69 ± 0.28 mgGAE/g 和 196.58 ± 6.29 mgGAE/g 的总酚和类黄酮含量。通过 CUPRIC、FRAP 和 ABTS 方法观察到抗氧化剂的显著潜力，而 DPPH 方法显示 对抗氧化剂的潜力适中。酶抗氧化剂超氧化物歧化酶、过氧化物酶和过氧化氢酶在 BUT-PA 干提取物中也表现出更好的反应。BUT-PA 提取物的溶栓活性范围为 0.4 ± 0.32 至 11.2 ± 0.05%。同样，使用标准（曲通 X）方法，溶血活性范围为 5.76 ± 0.15 至 9.26 ± 0.15%。BUTPA 和 CHPA 对乙酰胆碱酯酶和丁酰胆碱酯酶的抑制作用中等，范围为 40.78 ± 0.52 至 58.97 ± 0.33，与加兰他敏相比。角叉菜胶诱导的后爪水肿试验表明，BUT-PA 提取物具有剂量依赖性抗炎作用。此外，通过 GC-MS 在 BUTPA 提取物中鉴定出 20 种化合物。进行分子对接以探索 GC-MS 鉴定的化合物对 COX-1 和 COX-2 抑制的协同作用。Stigmastan-3,5-diene、邻苯二甲酸、3.alpha-羟基-5,16-雄甾烯显示出高结合亲和力。化合物的计算结合能表明，所有化合物均具有协同作用，可预防炎症。结论是 含有潜在的多种药理应用的活性植物化学物质，是潜在的药用重要化合物的来源。应进一步探索以分离可用于治疗不同疾病的次生代谢产物。
