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

Authors

1 Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University

2 Research Center for Applied Zoology, National Research and Innovation Agency of Indonesia

3 Research Center for Applied Microbiology, National Research and Innovation Agency of Indonesia

4 Research Center for Biosystematics and Evolution, National Research and Innovation Agency of Indonesia Agency of Indonesia

Abstract

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 ultraperformance
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.

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