Abstract
In-depth botanical characterization was performed on Premna odorata 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 Premna 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. P. odorata leaves n-hexane fraction revealed substantial anti-tuberculous potential versus Mycobacterium tuberculosis, showing a minimum inhibition concentration (MIC) of 100 μg/mL. Metabolic profiling of the n-hexane fraction using gas-chromatography coupled to mass spectrometry (GC/MS) analysis revealed 10 major compounds accounting for 93.01%, with trans-phytol constituting the major compound (24.06%). The virtual screening revealed that trans-phytol highly inhibited MTB C171Q receptor as M. tuberculosis KasA (β-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 trans-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 P. odorata can act as a source of lead entities to treat tuberculosis.
Highlights
Premna L. is a plant genus that was previously classified as a member of Verbenaceae [1], and recently, it has been moved to the family Lamiaceae and belongs to the subfamily Viticodeae [2]
In silico studies were performed on major metabolites identified from the n-hexane fraction on MTB C171Q receptor as ketoacyl-ACP synthase (KasA) (β-ketoacyl synthases) to provide a solid support to consolidate what was previously reported in the literature about its anti-tuberculosis activity, which was highlighted for the first time
Metabolic profiling of the n-hexane fraction obtained from the leaves of P. odorata leaves using gas-chromatography coupled to mass spectrometry (GC/MS) analysis revealed the presence of 10 major compounds accounting for 93.01%
Summary
Premna L. is a plant genus that was previously classified as a member of Verbenaceae [1], and recently, it has been moved to the family Lamiaceae and belongs to the subfamily Viticodeae [2]. The term Premna is taken from the Greek word “premon”, which means tree stump, reflecting the twisted and short trunks of P. serratifolia L., the first discovered species of this genus. Members of this genus are characterized morphologically by being shrubs or trees, rarely pyroherbs as P. herbacea. Metabolic profiling of secondary metabolites in the n-hexane fraction obtained from the leaves was performed using GC/MS analysis. In silico studies were performed on major metabolites identified from the n-hexane fraction on MTB C171Q receptor as KasA (β-ketoacyl synthases) to provide a solid support to consolidate what was previously reported in the literature about its anti-tuberculosis activity, which was highlighted for the first time. ADME/TOPKAT predictions, major metabolites were identified from the n-hexane fraction were performed to highlight their pharmacodynamic, pharmacokinetic behavior and toxic potential
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