Comprehensive Metabolomic Fingerprinting Combined with Chemometrics Identifies Species- and Variety-Specific Variation of Medicinal Herbs: An Ocimum Study

Abstract

Identification of plant species is a crucial process in natural products. Ocimum, often referred to as the queen of herbs, is one of the most versatile and globally used medicinal herbs for various health benefits due to it having a wide variety of pharmacological activities. Despite there being significant global demand for this medicinal herb, rapid and comprehensive metabolomic fingerprinting approaches for species- and variety-specific classification are limited. In this study, metabolomic fingerprinting of five Ocimum species (Ocimum basilicum L., Ocimum sanctum L., Ocimum africanum Lour., Ocimum kilimandscharicum Gurke., and Hybrid Tulsi) and their varieties was performed using LC-MS, GC-MS, and the rapid fingerprinting approach FT-NIR combined with chemometrics. The aim was to distinguish the species- and variety-specific variation with a view toward developing a quality assessment of Ocimum species. Discrimination of species and varieties was achieved using principal component analysis (PCA), partial least squares discriminate analysis (PLS-DA), data-driven soft independent modelling of class analogy (DD-SIMCA), random forest, and K-nearest neighbours with specificity of 98% and sensitivity of 99%. Phenolics and flavonoids were found to be major contributing markers for species-specific variation. The present study established comprehensive metabolomic fingerprinting consisting of rapid screening and confirmatory approaches as a highly efficient means to identify the species and variety of Ocimum, being able to be applied for the quality assessment of other natural medicinal herbs.

Quality markers of Polygala fallax Hemsl decoction based on qualitative and quantitative analysis combined with network pharmacology and chemometric analysis

“…The canonical SMILES number of the compounds obtained was retrieved from the PubChem database and imported into the SwissADME database, respectively. The active ingredients that were easy to develop and easily absorbed by the human body were screened using the criteria that the gastrointestinal absorption result was High and at least two of the five drug class results were Yes 17,23,24 …”

Natural Product as Chemoprevention from Maqasid Shariah Perspective: A Narrative Review

“…The classification of natural products is typically based on their chemical composition and sources (Figure 1). These compounds can be broadly categorized into primary metabolites, which are essential for the organism's basic functions, and secondary metabolites, which serve various ecological roles (Barciela et al, 2023;Rai et al, 2023;Yang et al, 2023). Primary metabolites include compounds such as amino acids, nucleotides, and sugars, while secondary metabolites encompass alkaloids, terpenoids, polyketides, and phenolic compounds.…”

Phytochemical Screening and GC-MS Analysis of Methanolic and Aqueous Extracts of Ocimum kilimandscharicum Leaves

“…Among the many traditionally important plants, the genus Ocimum sp . is well-known worldwide and have been used for thousands of years due to its diverse medicinal properties . The genus diversity carries more than 150 individual species.…”

“…is well-known worldwide and have been used for thousands of years due to its diverse medicinal properties. 7 The genus diversity carries more than 150 individual species. The growth preferences of these plants are mostly located in the tropical and subtropical regions of Asia, Africa, and Central and South America.…”