Morphology, Anatomy and Secondary Metabolites Investigations of Blanco and Evaluation of Its Anti-Tuberculosis Activity Using In Vitro and In Silico Studies.

In-depth botanical characterization was performed on Blanco (Lamiaceae) different organs for the first time. The leaves are opposite, hairy and green in color. Flowers possess fragrant aromatic odors and exist in inflorescences of 4-15 cm long corymbose cyme-type. In-depth morphological and anatomical characterization revealed the great resemblance to plants of the genus and of the family Lamiaceae, such as the presence of glandular peltate trichomes and diacytic stomata. Additionally, most examined organs are characterized by non-glandular multicellular covering trichomes, acicular, and rhombic calcium oxalate crystals. leaves hexane fraction revealed substantial anti-tuberculous potential versus , showing a minimum inhibition concentration (MIC) of 100 μg/mL. Metabolic profiling of the hexane fraction using gas-chromatography coupled to mass spectrometry (GC/MS) analysis revealed 10 major compounds accounting for 93.01%, with phytol constituting the major compound (24.06%). The virtual screening revealed that -phytol highly inhibited MTB C171Q receptor as KasA (ketoacyl synthases) with a high fitting score (∆G = -15.57 kcal/mol) approaching that of isoniazid and exceeding that of thiolactomycin, the co-crystallized ligand. Absorption, distribution, metabolism, excretion and toxicity predictions (ADME/TOPKAT) revealed that phytol shows lower solubility and absorption levels when compared to thiolactomycin and isoniazid. Still, it is safer, causing no mutagenic or carcinogenic effects with higher lethal dose, which causes the death of 50% (LD50). Thus, it can be concluded that can act as a source of lead entities to treat tuberculosis.