LC-HRMS Identification and In Silico Anti-Elastase Analysis of Cynometra cauliflora Leaf Bioactive Fractions

Abstract

The development of natural cosmetic raw materials as anti-aging agents is one area of research that receives significant attention. Secondary metabolites and extracts from plants have been widely studied and found to possess anti-aging activity. Previous research yielded results showing very strong antioxidant activity of the extract and fractions of namnam leaves. This study aims to analyze the metabolite from the strongest fraction from antioxidant activity and analyze the interaction of flavonoid metabolites with elastase enzymes in silico. Metabolite analysis was performed using LC-HRMS. The molecular docking study was conducted on protein code 5A09 using Autodock Tools 1.4.7. The skin sensitization toxicity study was carried out using the pKCSM website. Ethyl acetate fraction identified 340 metabolites with secondary metabolites constituted the largest proportion of the total area (yield) (75,72%). Molecular docking of 62 flavonoids identified via LC-HRMS revealed that most compounds possess significant binding affinity toward the elastase enzyme. Meanwhile, dihydrocordoin showed the most potent interaction with a binding energy of -8.45 kcal/mol, demonstrating superior stability compared to the reference inhibitor, elastatinal (-5.01 kcal/mol). Compounds dihydrocordoin, 5-(5,7-Dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl beta-D-xylopyranoside, and nobiletin demonstrate potent anti-elastase activity by forming stable interactions and hydrogen bonds with key catalytic triad residues (His-57, Asp-102, and Ser-195), consistently outperforming the reference inhibitor elastatinal. Toxicity test results indicated that none of the identified metabolites possess potential skin sensitization effects.

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Volume

14

Issue

2

First Page

121

Last Page

145

Authors

• Winni Nur Auli, Institut Teknologi SumateraFollow
• Otniel Prima Saputra Purba, Institut Teknologi SumateraFollow
• Afifah Khoirunisa, Institut Teknologi SumateraFollow
• Anjar Hermadi Saputro, Institut Teknologi SumateraFollow
• Syahrizal Nasution, Institut Teknologi SumateraFollow

Recommended Citation

Auli, Winni Nur; Purba, Otniel Prima Saputra; Khoirunisa, Afifah; Saputro, Anjar Hermadi; and Nasution, Syahrizal (2026) "LC-HRMS Identification and In Silico Anti-Elastase Analysis of Cynometra cauliflora Leaf Bioactive Fractions," Chimica et Natura Acta: Vol. 14: Iss. 2,121-145.
DOI: https://doi.org/https://doi.org/10.24198/cna.v14.n2.72779
Available at: https://journal.unpad.ac.id/cna/vol14/iss2/3