HR-LCMS-BASED METABOLITE PROFILING, AND ANTI-COLAGENASE PROPERTIES OF ETHANOLIC EXTRACT OF PIDADA MERAH: COMPUTATIONAL AND IN VITRO STUDY

Objective: Extract of pidada merah (Sonneratia caseolaris) leaves has very strong antioxidant activity and has potential as anti-aging. This study aimed to determine the anti-collagenase activity in silico and in vitro. Molecular docking includes exploring proteins or nucleotides, modeling 3D structures, and calculating bond energies. Collagenases are enzymes that can hydrolyze native collagen into fragment collagen peptides. Methods: Investigation of in silico docking activity for collagenase receptors (966C). We performed metabolomics analysis through HR-LCMS on the extract pidada merah. To explore the use value of anti-collagenase, we analyzed the molecular docking of metabolites profiling pidada merah. In vitro study used a collagenase assay kit. Results: Metabolite profiling on the HR-LCMS from Pidada Merah extract are A (AL8810), B (NP001596), C (NP018716) and D (NP021797). The anti-collagenase test showed the IC50 value = 26.74±0.40 ppm, which is the very strong category. NP₀₁₈₇₁₆ has the lowest binding energy value with the target protein, which is-6.0, and binds to THR241 (2.24Å) and SER239 (3.35Å) and is the best compound according to calculations. Conclusion: The results of this study indicate that the Extract Pidada merah has the Potential to be developed as a new drug for antiaging. © 2023 The Authors.