Cited by 5Computational Drug Discovery MethodsMedicinal Plants and NeuroprotectionMedicinal Plant Research

Computational analysis of phytocompounds in Centella asiatica for its antifibrotic and drug-likeness properties - Herb to drug study

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Gayathri, K., Abhinand, P.A., Gayathri, V., Prasanna Lakshmi, V., Chamundeeswari, D., Jiang, Li, Tian, Zhen, Malathi, N.·2024·Heliyon

Abstract

Oral submucous fibrosis (OSMF) is a potentially malignant disorder affecting the quality of life due to trismus with no permanent cure. Computational pharmacology accelerates discovery of drug candidates for incurable diseases. The present study aims to identify the pharmacological action of the miracle herb Centella asiatica against OSMF by network pharmacology, gene ontology, pathway enrichment analysis, molecular docking, and simulation. Fifteen ligands with drug-likeness were identified after virtual screening. 850 potential targets were predicted for the ligands, which were analyzed against 354 proteins associated with OSMF. Compound pathway analysis and disease pathway analysis identified 53 common proteins. These were taken up for protein-protein interaction (PPI) network analysis, which revealed 4 key proteins interacting with the phytocompounds viz; transforming growth factor-β1 (TGF-β1), mothers against decapentaplegic-3 (SMAD-3), mitogen-activated protein kinase-1 (MAPK-1) and proto-oncogene tyrosine-protein kinase (SRC). Molecular docking revealed that all ligands had a good binding affinity to the target proteins. Bayogenin had the highest binding affinity towards MAPK-1 (-9.7 kcal/mol), followed by isothankunic acid towards SRC protein (-9.3 kcal/mol). Madasiatic acid had the highest binding affinity to SMAD-3 (-7.6 kcal/mol) and TGF-β1 (-7.1 kcal/mol). Molecular dynamics simulation demonstrated stable ligand protein interactions of bayogenin and MAPK complex, isothankunic acid and SRC complex. This in silico study is the first of its kind in identifying potential phytochemicals present in Centella asiatica and their target molecules, which might be responsible for reversing OSMF.

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Crossref · 10.1016/j.heliyon.2024.e33762

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  • In antifibrotic contexts, asiaticoside, asiatic acid, and bayogenin collectively contribute to scar limitation by modulating fibrosis-related pathways such as MAPK-1 and maintaining balanced TGF-β/Smad signaling without excessive fibrotic responses.

    “In antifibrotic contexts, asiaticoside, asiatic acid, and bayogenin collectively contribute to scar limitation by modulating fibrosis-related pathways such as MAPK-1 and maintaining balanced TGF-β/Smad signaling without excessive fibrotic responses (Bisht et al. 2024; Borges et al. 2024; Gayathri et al. 2024; Zhang et al. 2024).”

    From Centella asiatica (L.) Urb. in skin health and cosmeceuticals: mechanisms, clinical evidence, and advanced delivery systems (2025) · cites this paper as Gayathri et al. 2024

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  • Other triterpenoid derivatives such as ursane and oleanane derivatives and bayogenin provide additional antioxidant and antifibrotic activities by inhibiting elastase and fibrosis-related signaling molecules.

    “Other triterpenoid derivatives, such as ursane and oleanane derivatives and bayogenin, provide additional antioxidant and antifibrotic activities by inhibiting key enzymes like elastase and fibrosis-related signaling molecules (Masi et al. 2022; Gayathri et al. 2024).”

    From Centella asiatica (L.) Urb. in skin health and cosmeceuticals: mechanisms, clinical evidence, and advanced delivery systems (2025) · cites this paper as Gayathri et al. 2024

    The Results and discussion (Molecular simulation; page not provided) suggest that bayogenin and other phytocompounds might interact with fibrosis-related proteins and thereby ameliorate fibrosis. The paper does not establish inhibition of those proteins, and the passages found do not support the claim about elastase inhibition, antioxidant activity, or ursane and oleanane derivatives. (LLM, conf=0.88)

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Research works printed but not linked: 2

  1. [16]E Barreto G. Sahebkar A. Pharmacological Properties of Plant-Derived Natural Products and Implications for Human Health 2021 Springer International Publishing Cham 10.1007/978-3-030-64872-5 · DOI
  2. [111]Home - GEO - NCBI, (n.d.). https://www.ncbi.nlm.nih.gov/geo/(accessed April 20, 2024).

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Authors
Gayathri, K., Abhinand, P. A., Gayathri, V., Prasanna Lakshmi, V., Chamundeeswari, D., Jiang, L., Tian, Z., & Malathi, N.
Affiliations
  • Sri Ramachandra Institute of Higher Education and Research (IN)
  • Meenakshi Academy of Higher Education and Research (IN)
  • Shanghai Jiao Tong University (CN)
Corresponding author
Abhinand, P.A.
Venue
Heliyon
Publisher
Elsevier BV
Published
2024-07
Volume
10
Issue
13
Pages
e33762
ISSN
2405-8440 (ISSN-L)
OpenAlex
W4400079943
Cited by
5
References
121
Citations by year
2026: 3 · 2025: 2
FWCI
1.06
Type
journal article
Language
en
Open access
Locations
  • Heliyon (publishedVersion, cc-by-nc-nd)
  • SSRN Electronic Journal (acceptedVersion)
  • PubMed Central (publishedVersion, cc-by-nc-nd)
  • PubMed (publishedVersion)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Health Sciences › Medicine › Complementary and alternative medicine › Medicinal Plants and Neuroprotection
  • Life Sciences › Agricultural and Biological Sciences › Plant Science › Medicinal Plant Research
Keywords
Centella asiatica, phytochemicals, antifibrotic activity, drug-likeness, oral submucous fibrosis, target molecules

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