Metabolomic profiling and molecular docking study of mucus from the Indonesian land snail Hemiplecta humphreysiana Lea, 1840 (Gastropoda) to unveil its potential as an anti-tyrosinase and an anti-elastase agent

Background
Mucus from several species of snails has been known to contain bioactive compounds such as anti-tyrosinase and anti-elastase. These two compounds contribute as whitening agents and anti-wrinkle agents, respectively. Among the many land snail species in Indonesia, only one species, Lissachatina fulica, has been analyzed for its bioactive compound. This species is an invasive alien species and non-native to Indonesia. In this study, we aim to unravel the bioactive compounds in one Indonesian native species, Hemiplecta humphreysiana.
Objective
To identify bioactive compounds in the mucus of H. humphreysiana using ultra-performance liquid chromatography-mass spectrometry/mass spectrometry quadrupole time-of-flight (UPLC-MS/MS QTOF) and to evaluate their potential as anti-tyrosinase and anti-elastase agents using molecular docking.
Materials and methods
Carbonate buffer at pH 9.4 was used to extract mucus from H. humphreysiana snails. Lyophilized mucus samples were dissolved in methanol and dichloromethane solvents, filtered, and injected into a UPLC-MS/MS instrument. The data analysis was conducted using MassLynx software. The molecular formulas and spectra were compared with databases such as ChemSpider, PubChem, MassBank, Human Metabolome Database, and the National Institute of Standards and Technology to obtain the metabolomic profile of the sample. Bioactive metabolites were evaluated for ligand–protein interactions using a molecular docking approach with AutoDock tools and AutoDock Vina. Results were visualized in two-dimensional and three-dimensional using Discovery Studio and analyzed for bond affinity energy. Scoring was conducted to identify potential inhibitors of tyrosinase or elastase.
Results and conclusion
A total of bioactive compounds were identified from the mucus of H. humphreysiana Lea, 1840. Twenty compounds were identified as suspected compounds, and 13 were confirmed. Based on the bioavailability and toxicity characteristics, analysis of affinity energy, and ligand–receptor interaction, about 13 compounds can inhibit tyrosinase, and 12 compounds can inhibit elastase. Indoleacrylic acid and withanone were determined to be lead compounds with anti-tyrosinase activity, while withanone and 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl) purine-2,6-dione were identified as lead compounds as anti-elastase agents. Metabolomic profiling using UPLC-MS/MS QTOF can identify bioactive compounds for use as test ligands in molecular docking. The presence of lead compounds in H. humphreysiana mucus to inhibit tyrosinase and elastase shows its potential as a whitening and anti-wrinkle agent, respectively. This study initiates the bioprospecting of H. humphreysiana mucus as nutricosmeceuticals for future research.