Predicting the Potency of Bioactive Compounds in Murraya paniculata as an Antiaging Agent: Collagenase Inhibition by Molecular Docking and Antioxidant Activity Assessment

DOI

10.2991/978-94-6463-112-8_26How to use a DOI?

Keywords

collagen; collagenase; Murraya paniculata; in silico; molecular docking; antioxidant

Abstract

Depleting collagen in the skin due to the appearance of the collagenase enzyme is one of the causes of aging. The objective of this study was to predict the effectiveness of some bioactive compounds found in the leaves of Murraya paniculata, known as Kemuning in Indonesia, by molecular docking as a potential inhibitor for the collagenase enzyme by analyzing the Binding Energy and the potential interaction between ligan and macromolecule as well as an antioxidant investigation by DPPH method. According to several studies, more than a hundred small molecules are contained in M. paniculata, and all of the ligands will be tested in-silico using AutoDock computational software. In contrast, Pymol and Discovery Studio were used for visualization. The research phase begins with ligand and macromolecule preparation, followed by grid box determination and AutoDock, analyzing the docking score and visualizing the dock conformations. Of all the ligands tested, 50 compounds had the potential to inhibit the performance of the collagenase enzyme with a binding affinity lower than −7 kcal/mol compared to Gallic Acid and Ascorbic acid. Compound noracronycine has the best binding affinity by −9.35 kcal/mol, while the compound with the lowest value is germacrene d by −7.06 kcal/mol. However, Diphenylpicrylhydrazyl (DPPH) testing method used in this study revealed that the antioxidant capacity (IC₅₀) of the plant extracted with methanol was 2,360.73 ppm, which was significantly different from that of the positive control. Since the large number of compounds that play a role in inhibiting the development of the collagenase enzyme from this plant exist, there is an opportunity to be used as raw material for cosmetics and nutraceuticals.

Copyright

© 2023 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Olivia B. Pongtuluran
AU  - Idah Rosidah
AU  - Siska A. Kusumastuti
AU  - Nuralih Nuralih
AU  - Damai Ria
PY  - 2023
DA  - 2023/03/01
TI  - Predicting the Potency of Bioactive Compounds in Murraya paniculata as an Antiaging Agent: Collagenase Inhibition by Molecular Docking and Antioxidant Activity Assessment
BT  - Proceedings of the 1st International Conference for Health Research – BRIN (ICHR 2022)
PB  - Atlantis Press
SP  - 266
EP  - 277
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6463-112-8_26
DO  - 10.2991/978-94-6463-112-8_26
ID  - Pongtuluran2023
ER  -