𝐼𝑛 𝑠𝑖𝑙𝑖𝑐𝑜 and molecular dynamics metabolite compounds of 𝑟ℎ𝑖𝑧𝑜𝑝ℎ𝑜𝑟𝑎 𝑚𝑢𝑐𝑟𝑜𝑛𝑎𝑡𝑎 leaves on etrb target as potential inducing melanogenesis

Pigmentation disorders, both hyperpigmentation and hypopigmentation, are bothersome skin conditions. many studies showed the benefits of mangrove rhizophora mucronata. until now, there hasn’t been any research of rhizophora mucronata related to skin pigmentation, especially as an induction of melanogenesis. this study aims to identify the compounds in r. mucronata leaves and explain the molecular mechanism in inducing pigmentation through the endothelin type b receptor (etrb) found in melanocytes as a protein target. uhplc-hrms has been used to identify compounds in r. mucronata leaves. the absorption and oral bioavailability profiles were determined with lipinski’s rule of the swissadme. the simulations were performed using desmond from maestro schrödinger 2020-1 with the etrb (pdb id: 5xpr). a total of 33 active compounds were identified through uhplc-hrms. based on the study that has been done, it can be concluded that in silico study of rhizophora mucronata metabolite compounds through molecular docking and molecular dynamic studies has activity and interaction stability characterized by the value of molecular mechanics/generalized born surface area (mmgbsa) of the best metabolite compound of -35.3676 kcal/mol compared to psoralen -20.5375 kcal/mol. the best metabolite compound, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranosyl-(1-2)-[6-deoxy-alpha-l mannopyranosyl-(1-6)]hexopyranoside can induce greater melanogenesis than the standard drug (psoralen) on the etrb target so that the compound can be developed as a potential candidate to induce melanogenesis.