Premna odorata: Seasonal Metabolic Variation in the Essential Oil Composition of Its Leaf and Verification of Its Anti-Ageing Potential via In Vitro Assays and Molecular Modelling

Abstract

The metabolic variation in the essential oil composition of Premna odorata leaves obtained from different seasons was quantitatively and qualitatively determined employing GC/MS (Gas Chromatography coupled with Mass Spectrometry) and GC/FID (Gas chromatography equipped with flame ionization detector) techniques. It displayed the existence of 97 constituents accounting for 94.19%, 92.27%, 91.95% and 92.63% for POS (spring), POM (summer), POA (autumn) and POW (winter) whole essential oils. β-Caryophyllene constituting the main metabolite in the oil in the different seasons. To better visualize the differences between them, GC data were exposed to chemometric analysis. A PCA (principal component analysis) score plot revealed the closeness of POS and POW. Molecular modelling on collagenase, elastase and hyaluronidase enzymes active centres shows that different compounds existing in the essential oil of Premna odorata leaves shows binding to the active sites with variable degrees that suggested its anti-ageing potential. Palmitic acid displayed the highest fitting for both the collagenase and elastase active centres in both pH-based and rule-based ionization methods with ∆G equals −78.27 and −44.77 kcal/mol, respectively; meanwhile, heptacosane showed the highest fitting score in the hyaluronidase centre with ∆G = −43.78 kcal/mol. In vitro assays consolidates the obtained modelling studies in which essential oil shows considerable anti-elastase and anti-hyaluronidase potential as evidenced by their IC50 values being 49.3 and 37.7 μg/mL, respectively; meanwhile, the essential oil of Premna odorata leaves displayed mild anti-collagenase potential. Thus, it can be concluded that Premna odorata could serve as a promising anti-ageing naturally occurring drug that could be effectively incorporated by pharmaceutical industries in cosmetics combating ageing and skin wrinkling.

Anti-Hyperglycaemic Evaluation of Buddleia indica Leaves Using In Vitro, In Vivo and In Silico Studies and Its Correlation with the Major Phytoconstituents

“…Molecular Docking Molecular docking was done for all the compounds previously isolated from the ethyl acetate fraction of B. indica Lam. leaves methanol extract as well as compounds identified from the total methanol extract [8,9] employing Discovery Studio 4.5 (Accelrys Inc., San Diego, CA, USA) using C-docker protocol on human α-amylase (HA) (PDB ID 3BAY; 1.99 Å) and human α-glucosidase (HG) (PDB ID 3TOP; 2.88 Å), obtained from the protein data bank (www.pdb.org (accessed on 3 September 2021)) following what was previously reported [5,31].…”

Ecdysteroids as Potent Enzyme Inhibitors and Verification of Their Activity Using In Vitro and In Silico Docking Studies

“…Multivariate data analysis was carried out using the data obtained from different in vitro biological assays, and the data resulting from ADMET postulation representing human intestinal absorption, aqueous solubility, blood–brain barrier penetration (BBB), hepatotoxicity, plasma protein binding (PPB), in addition to cytochrome P450 (2D6) inhibition. This was performed using the unsupervised pattern recognition technique by principal component analysis (PCA) through CAMO’s Unscrambler ® X 10.4 software (Computer-Aided Modeling, As, Norway) [ 24 , 25 ].…”

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

“…Genus Premna is popular by the predominance of secondary metabolites belonging to various classes, including iridoid glycosides, diterpenoids, and phenylethanoids, lignans, sesquiterpenes, ceramides, megastigmanes and glyceroglycolipids. The richness in phytoconstituents is reflected in the biological activities of Premna species that show a wide array of biological effectiveness, represented mainly by their immunomodulatory, antimicrobial, anti-hyperglycemia, anti-inflammatory, cytotoxic activities [ 3 , 5 ].…”

“…P. odorata Blanco is represented mainly by small trees rarely reaching 10 m and was used in traditional medicine for vaginal irrigation and tuberculosis treatment. Flavonoids, iridoid glycosides and essential oils were isolated from P. odorata leaves and showed anti-aging and anti-tuberculosis activity [ 5 , 6 ].…”