Computational analysis of phytocompounds in Centella asiatica for its antifibrotic and drug-likeness properties - Herb to drug study
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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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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
Split into 2 atoms — 0 confirmed, 2 partially supported, 0 disputed, 0 misattributed, 0 unverifiable. Expand the claim to see per-atom verdicts.
Experimental — accuracy not yet measuredOther 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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Das, T., Prodhan, C., Patsa, S., Ray, J. G., & Chaudhuri, K. (2017) · Journal of Cellular Biochemistry · doi:10.1002/jcb.26423 · Cited by 15 · see citing works
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Nagesh, R., Kumar, K. M. K., Kumar, M. N., Patil, R. H., & Sharma, S. C. (2019) · Cytotechnology · doi:10.1007/s10616-019-00297-3 · Cited by 13 · see citing works
Anura, A., Kazi, A., Pal, M., Paul, R. R., Sengupta, S., & Chatterjee, J. (2018) · Histochemistry and Cell Biology · doi:10.1007/s00418-018-1671-z · Cited by 12 · see citing works
Legiawati, L., Bramono, K., & Indriatmi, W. (2018) · Cited by 12 · see citing works
Mahayasih, P. G. M. W., Mahayasih, W., Harizal, H., Herman, H., & Ahmad, I. (2021) · Journal of Advanced Pharmaceutical Technology amp Research · doi:10.4103/japtr.japtr_297_20 · Cited by 12 · see citing works
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Zhao, B. T., Li, Y., Wang, B., Liu, J., Yang, Y., Quan, Q., An, Q., Liang, R., Liu, C., & Yang, C. (2024) · Molecules · doi:10.3390/molecules29020362 · Cited by 10 · see citing works
An immunohistochemical study of p53 expressions in oral submucous fibrosis
Manjunath, S., Himadal, C. G., Divakar, D. D., Haleem, S., Faqeeh, H. M., & Alshadidi, M. M. (2019) · Journal of Oral and Maxillofacial Pathology · doi:10.4103/jomfp.jomfp_277_17 · Cited by 10 · see citing works
Antifibrotic Effects of (−)-Epicatechin on High Glucose Stimulated Cardiac Fibroblasts
Garate‐Carrillo, A., Ramírez‐Sánchez, I., Nguyen, J. P., Gonzalez, J., Ceballos, G. M., & Villarreal, F. J. (2021) · Journal of Medicinal Food · doi:10.1089/jmf.2020.0210 · Cited by 9 · see citing works
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Comparative Evaluation of SMAD-2 Expression in Oral Submucous Fibrosis and Reactive Oral Lesions
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Changes in plasma steroids and cytokines levels in betel chewing patients in Taiwan
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Molecular Docking and ADME Studies of Centella Asiatica as Anti Hyperuricemia
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ANTIPROLIFERATIVE EFFECTS OF PSIDIUM GUAJAVA LEAF EXTRACT ON ORAL SQUAMOUS CARCINOMA CELLS
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Self-citationANALYTICAL STUDY OF SALIVARY MMP-12 EXPRESSION IN ORAL SUBMUCOUS FIBROSIS
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Flagged first, then by citations
4 of the 121 references couldn’t be matched to a known paper.
Research works printed but not linked: 2
- [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
- [111]Home - GEO - NCBI, (n.d.). https://www.ncbi.nlm.nih.gov/geo/(accessed April 20, 2024).
Cited by
Sorted by citations
Handayani, R., Febriyanti, R. M., Muhaimin, M., & Chearunisaa, A. Y. (2025) · Pharmacia · doi:10.3897/pharmacia.72.e167217 · Cited by 5 · see citing works
In Silico Evaluations of the Anticancer Potential Flavones
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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)
- PMC
- PMC11255509
- OpenAlex
- W4400079943
- Cited by
- 5
- References
- 121
- Citations by year
- 2026: 3 · 2025: 2
- FWCI
- 1.06
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- 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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