M. Zeb, T. Rahman, M. Sajid, Weilie Xiao, S. Musharraf, S. Bibi, T. Akitsu, W. Liaqat
{"title":"GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents","authors":"M. Zeb, T. Rahman, M. Sajid, Weilie Xiao, S. Musharraf, S. Bibi, T. Akitsu, W. Liaqat","doi":"10.3390/compounds1030010","DOIUrl":null,"url":null,"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.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"36 12 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Compounds","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/compounds1030010","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
