Chemical Composition and Bioherbicidal Properties of Teucrium oliverianum Ging. Ex Benth Essential Oil: Insights From Chemometric Analysis, Molecular Docking Studies, and ADME‐Tox Predictions

ABSTRACT Natural products present innovative strategies for the safe sustainable bioherbicides. Teucrium oliverianum was traditionally employed in the treatment of various ailments, within a context of rich chemical and biological diversity. The chemical composition and bioherbicidal impacts of T. oliverianum essential oil (EO) on Dactyloctenium aegyptium , Cenchrus echinatus and Triticum aestivum (wheat) were presented here for the first time. Furthermore, the action mechanisms were investigated using molecular docking and ADME‐Tox tools. Fifty‐five components (totaling 98.48%) were identified by GC–MS, mainly consisting of mono‐ (43.52%), sesquit‐ (40.44%), and diterpenes (4.58%). The oil's primary components were found to be trans ‐chrysanthenyl acetate (9.97%), camphor (7.95%), linalool (5.45%) and phytol (4.58%). Some variation and further associations between the 29 Teucrium taxa, including T. oliverianum , were found by the chemometric analyses. The oil exhibited substantial phytotoxic effects on D. aegyptium and C. echinatus , in a dose‐dependent manner, with IC 50 values of 10.7 and 9.1 mg/L, 13.7 and 12.0 mg/L, and 5.2 and 5.5 mg/L, respectively, in comparison to wheat of 24.3, 24.3 and 28.8 mg/L for seed germination, shoot growth and root growth. The docking examination demonstrated that phytol, linalool, piperitenone and trans ‐β‐ionone bind to 4‐hydroxyphenylpyruvate dioxygenase (HPPD) and Auxin binding protein 1 (ABP) active sites with binding values from −6.83 to −8.46 kcal/mol. The ADME‐Tox predictions results indicated that linalool and phytol comply with the Lipinski rule of five with respective protein binding percentages of 56.3% and 80.8%, and distribution volumes from 0.686 to 1.163. These findings suggested that these compounds exhibit an appropriate distribution profile.