Phytochemical, pharmacological and in silico studies on Teucrium stocksianum Bioss

A new triol-based compound, teucriol (1) and eleven others (2–12), were first time isolated from the ethanol extract of Teucrium stocksianum Bioss 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 against Streptococcus pneumonia, Staphylococcus aureus, Klebsiella pneumonia and Escherichia coli bacteria, while all were inert against Fusarium solani, Candida albicans, Candida glabrata, Microsporum Canis and Aspergillus flavus fungi, and Tribolium castaneum and Rhyzopertha dominica insects. 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.