Department of Botany, University of Malakand, Chakdara 18000, Dir (L), KPK, Pakistan.
Department of Botany, Hazara University Mansehra, Mansehra 21130, KPK, Pakistan.
Molecules. 2020 Oct 29;25(21):5011. doi: 10.3390/molecules25215011.
is an important source of valuable phytoconstituents, which are widely used in traditional medicine system of Indo-Pak sub-continent. In this study we investigated the distribution of phenolic compounds in the fruit pericarps of six different genotypes (ZNP01-06) of growing in the unexplored hilly areas of Pakistan. The methanolic extracts of these genotypes were screened for total phenolic content (TPC), total flavonoid content (TFC), antioxidant, and cholinesterase inhibitory potentials. The observed biological potentials were explained in terms of the outcome of molecular docking and HPLC analyses. Among them, genotype ZNP02 displayed high TPC (88.50 ± 1.23 μg/mL) and showed potent scavenging activity against DPPH (67.03 ± 1.04 μg/mL) and ABTS (65.3 ± 1.74 μg/mL) in comparison to ascorbic acid (68.7 ± 0.47 μg/mL). Moreover, genotypes ZNP01, ZNP02, and ZNP04 displayed potent inhibition against acetyl and butyryl cholinesterases (AChE and BChE) with IC values of 21.2, 20.5, and 23.7 μg/mL (AChE) and 22.7, 24.4, and 33.1 μg/mL (BChE), respectively. Furthermore, the individual compounds in the most potent species ZNP01 responsible for potent enzyme inhibition (identified through HPLC-UV analysis), were computed via docking simulation software to the enzyme structures. Among these compounds rutin exhibited significant binding affinity with value of -9.20 kcal/mol. The differences amongst the phytochemical compositions of the selected genotypes highlighted the genotypic variations in them. Based on our results it was concluded that the selected plant can be used as remedy of oxidative stress and neurodegenerative diseases. However, further studies are needed to isolate responsible compounds and test the observed potential in vivo, along with toxicological evaluations in animal models.
是有价值植物化合物的重要来源，这些化合物在印度-巴基斯坦次大陆的传统医学体系中被广泛应用。在这项研究中，我们调查了生长在巴基斯坦未开发山区的六个不同基因型（ZNP01-06）果实种皮中酚类化合物的分布。对这些基因型的甲醇提取物进行了总酚含量（TPC）、总黄酮含量（TFC）、抗氧化和胆碱酯酶抑制潜力的筛选。观察到的生物学潜力是根据分子对接和 HPLC 分析的结果来解释的。其中，基因型 ZNP02 表现出较高的 TPC（88.50±1.23μg/mL），并且与抗坏血酸（68.7±0.47μg/mL）相比，对 DPPH（67.03±1.04μg/mL）和 ABTS（65.3±1.74μg/mL）具有较强的清除活性。此外，基因型 ZNP01、ZNP02 和 ZNP04 对乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）表现出较强的抑制作用，IC 值分别为 21.2、20.5 和 23.7μg/mL（AChE）和 22.7、24.4 和 33.1μg/mL（BChE）。此外，通过 HPLC-UV 分析确定，最有效物种 ZNP01 中负责有效酶抑制的单个化合物，通过对接模拟软件计算其与酶结构的结合亲和力。在这些化合物中，芦丁的结合亲和力值为-9.20kcal/mol。所选基因型之间的植物化学成分差异突出了它们的基因型变化。根据我们的结果可以得出结论，所选植物可用于治疗氧化应激和神经退行性疾病。然而，还需要进一步的研究来分离负责化合物，并在体内测试观察到的潜力，以及在动物模型中进行毒理学评估。
