Integrated metabolite profiling and molecular docking reveal anti-aging potential of Clerodendrum infortunatum L....

Skin aging is a complex and irreversible natural process impacted by genetics, lifestyle, and environmental variables, leading to wrinkles, loss of elasticity, and uneven skin tone. There is a growing demand for natural skincare products, which are perceived as safer, more sustainable, and effective in combating the signs of aging. Clerodendrum infortunatum (C. infortunatum) Linn. (Family Lamiaceae) has traditional medicinal uses, including hepatoprotection, antimicrobial, and vermifuge activity, as well as benefits in alleviating inflammation, arthritis, and diabetes. This study aims to investigate the metabolites present in different solvent-extracted fractions of the aerial parts of C. infortunatum through liquid chromatography-tandem mass spectrometry (LC-MS/MS) profiling, and to evaluate their anti-aging potential using in vitro anti-collagenase and anti-elastase assays. The correlation between the identified metabolites and bioactivity was investigated using a partial least squares (PLS) chemometric approach. To confirm these findings, molecular docking studies were performed to assess the inhibitory potential of the metabolites most strongly correlated with bioactivity against elastase and collagenase target enzymes. This study is the first to correlate the secondary metabolites of C. infortunatum solvent-extracted fractions with their newly discovered anti-aging properties, representing a significant contribution to the field. Additionally, it presents the first molecular docking analysis of salsaside A, jionoside C, and 6'-caffeoyl-12-glucosyloxy-jasmonic acid against collagenase and elastase enzymes, revealing significant binding affinities and promising inhibitory potential. These findings underscore the potential of these metabolites as novel anti-aging compounds through their strong interactions with key target enzymes.