文章基本信息

标题：Phytochemical, pharmacological and in silico studies on Teucrium stocksianum Bioss
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作者：Muhammad Imran ; Ahmad Irfan ; Rashad Mehmood 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：4
页码：1-8
DOI：10.1016/j.jksus.2022.101969
语种：English
出版社：Elsevier
摘要：AbstractA new triol-based compound, teucriol (1) and eleven others (2–12), were first time isolated from the ethanol extract ofTeucrium stocksianumBioss using bioassay guidelines, and their structures were established using various spectroscopic techniques. Antibacterial, antifungal, insecticidal, cytotoxic, phytotoxic, and antioxidant properties of ethanol extract fractions and a novel isolate were tested. When compared to the standard ceftriaxone, the extract, fractions, and novel isolate demonstrated good antibacterial potential againstStreptococcus pneumonia,Staphylococcus aureus,Klebsiella pneumoniaandEscherichia colibacteria, while all were inert againstFusarium solani, Candida albicans, Candida glabrata, Microsporum CanisandAspergillus flavusfungi, andTribolium castaneumandRhyzopertha dominicainsects.All fractions showed promising antioxidant activity. Density functional theory was used to optimize the ground state geometry of teucriol (1) at the B3LYP/TZ2P level. The global molecular descriptors, electronic characteristics, molecular electrostatic potential, and Hirshfeld surface analyses were studied to investigate the biological activity of the investigated molecule.
关键词：KeywordsenTeucrium stocksianumPharmacological evaluationIsolationStructure elucidationDensity functional theory