The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies
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Issued Date
2025-03-01
Resource Type
eISSN
19326203
Scopus ID
2-s2.0-85219528702
Journal Title
PLoS ONE
Volume
20
Issue
3 March
Rights Holder(s)
SCOPUS
Bibliographic Citation
PLoS ONE Vol.20 No.3 March (2025)
Suggested Citation
Pengsawang M., Toviwek B., Sangthong W., Boonmee A., Chairatana P., Pongprayoon P. The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies. PLoS ONE Vol.20 No.3 March (2025). doi:10.1371/journal.pone.0318706 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/106633
Title
The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies
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Abstract
The growing concern over antimicrobial resistance in Cutibacterium acnes (C. acnes) has spurred interest in alternative acne treatments, particularly herbal medicines. This study evaluates the binding affinities of established anti-acne agents—ketoconazole (KET) and tetracycline (TET)—alongside natural compounds, brazilin (BRA) and hematein (HEM), derived from Caesalpinia sappan L. (C. sappan), to C. acnes lipase. Through molecular docking and dynamics simulations, we demonstrate that the asymmetric lipase dimer operates independently. Bulky compounds such as KET and TET inhibit lipase activity via π-π interactions, primarily targeting the lid domain. In contrast, smaller ligands BRA and HEM exhibit unique binding modes: BRA mirrors TET by localizing near the lid domain, while HEM shows dual interactions with both the lid and catalytic sites. These results underscore the potential of BRA and HEM as promising anti-acne agents, indicating that C. sappan could be an effective herbal remedy for acne. This study provides a foundation for further exploration of natural products in combating acne and mitigating antimicrobial resistance.