In silico evaluation of the dermal antiaging activity of Molineria latifolia (Dryand. ex W.T. Aiton) Herb. Ex Kurz compounds

Context: Dermal aging is one of the events caused by a decrease in the structure of skin tissues due to various factors. Molineria latifolia is one of the plants empirically used in medicine and can be developed to treat dermal aging problems. Aims: To evaluate M. latifolia compounds as dermal antiaging, particularly in inhibiting the upregulation of collagenase, gelatinase, and hyaluronidase using an in silico. Methods: Ligands are 46 compounds from M. latifolia plant obtained from previous studies and native ligands and target proteins were generated via PubChem and RSCB protein database. In silico analyzes were performed using various parameters, namely drug like-ness, absorption, distribution, toxicity prediction, and molecular docking of compounds to the target proteins 2D1N (MMP-13), 1GKC (MMP-9), and 1FCV (hyaluronidase). Results: Drug-likeness showed that most compounds were suitable according to Lipinski's rule. Analysis of the absorption and distribution of compounds for each parameter gives a different pharmacokinetic profile according to the compound’s physicochemical properties. Quercetin and tricosanoic acid were mutagenic, and the compounds aviprin, azedarachin-C, and ubiquinone were carcinogenic genotoxic, and mutagenic. The results of the docking analysis showed that pomiferin, scandenin, mundulone, and rubratoxin had the most negative binding affinity when interacting with the target proteins 2D1N and 1GKC. Meanwhile, orcinol glucoside, orcinol glucoside B, tetrahydroxyflavanone, and sugiol were predicted to interact with the three (MMP-13, MMP-9, and hyaluronidase) target proteins. Conclusions: Specific compounds of M. latifolia were predicted to be developed as candidates for dermal antiaging, and further studies are required.