GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents

Compounds Pub Date : 2021-09-28 DOI:10.3390/compounds1030010
M. Zeb, T. Rahman, M. Sajid, Weilie Xiao, S. Musharraf, S. Bibi, T. Akitsu, W. Liaqat
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引用次数: 4

Abstract

The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.
靛蓝根油化学成分的气相色谱-质谱分析及计算机方法研究
采用气相色谱-质谱联用分析方法,鉴定出121种不同成分的植物化学成分。这些植物化学物质与α -淀粉酶、α -葡萄糖苷酶对接。对接结果表明,乙酸六酯(121)具有α -淀粉酶抑制潜力,对接得分为−8.2944994,与α -葡萄糖苷酶的相互作用为−9.73762512,其次是9,12,15 -十八碳三烯酸,2,3 -二羟丙基酯,(Z, Z, Z)-(83),对接得分为−9.59869957。在研究的各个阶段都表现出突出的效果,可能是新型降糖药对接研究中最吉祥的植物化学物质。此外,药代动力学和PASS研究揭示了它们的药物相似性、预期的食用安全性和可能的药理作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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CiteScore
2.30
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