J. Pharm. Pharmacogn. Res., vol. 14, no. 4, Article ID 2879, Jul-Aug 2026.

DOI: https://doi.org/10.56499/jppres_14.4.2879

Original Article

Molecular docking-based screening of bioactive compounds from Cinnamomum burmanni against mTORC1 in oral mucositis

 

[Cribado de compuestos bioactivos de Cinnamomum burmanni frente a mTORC1 en la mucositis oral mediante acoplamiento molecular]

 

Abu Bakar^1*, Shih-Chieh Lee², Valendriyani Ningrum³

 

¹Department of Oral Medicine, Faculty of Dentistry, Baiturrahmah University Padang, Indonesia.

²Department of Medicinal Botanical and Food on Health Applications, Da-Yeh University, Changhua, Taiwan.

³Department of Preventive and Public Health Dentistry, Faculty of Dentistry, Baiturrahmah University Padang, Indonesia.

*E-mail: abubakar@fkg.unbrah.ac.id, abuba.mmed@gmail.com

 

Abstract

Context: Oral mucositis is a common inflammatory complication of cancer therapy that causes pain, impaired oral function, and reduced quality of life. The mechanistic target of rapamycin complex 1 (mTORC1) regulates inflammatory responses associated with oral mucositis and represents a potential therapeutic target. Cinnamomum burmanni contains bioactive compounds with reported anti-inflammatory properties, although their interactions with mTORC1 remain unclear.

Aims: To predict the molecular interactions of active compounds from C. burmanni with mTORC1 using an in silico molecular docking approach.

Methods: Drug-likeness and ADMET properties were predicted using SwissADME and pkCSM based on PubChem SMILES structures. The mTORC1 structure (PDB ID: 8ERA) was obtained from the Protein Data Bank. Protein and ligand preparation were performed using AutoDock Tools, Open Babel, and PyRx. Docking validation was conducted by redocking the native ligand, and ligand–protein interactions were analyzed using BIOVIA Discovery Studio.

Results: Not all compounds were predicted to fall within the optimal Bioavailability Radar range. Rapamycin showed the strongest binding affinity (−8.2 kcal/mol), followed by medioresinol (−7.2 kcal/mol) and RMC-5552 (−7.0 kcal/mol). Among the C. burmanni compounds, medioresinol demonstrated the most favorable docking score, followed by (+)-lirioresinol B (−6.3 kcal/mol). Medioresinol formed hydrogen-bond and hydrophobic interactions within the selected binding pocket.

Conclusions: Medioresinol was the highest-ranked C. burmanni compound in the docking analysis. However, docking alone does not demonstrate mTORC1 inhibition or therapeutic efficacy. Experimental validation is required to confirm its anti-inflammatory potential.

Keywords: anti-inflammatory agents; Cinnamomum burmanni; molecular docking simulation; mTORC1; oral mucositis.

 

 

Resumen

Contexto: La mucositis oral es una complicación inflamatoria frecuente de la terapia contra el cáncer que causa dolor intenso y deteriora la función oral. El complejo 1 de la diana mecanística de la rapamicina (mTORC1) es una posible diana terapéutica, aunque las interacciones de los compuestos bioactivos de Cinnamomum burmanni con esta proteína aún no se han investigado completamente.

Objetivos: Predecir las interacciones moleculares de los compuestos activos de C. burmanni con mTORC1 mediante un enfoque de acoplamiento molecular in silico.

Métodos: Las propiedades de similitud con fármacos y ADMET fueron predichas utilizando SwissADME y pkCSM basándose en las estructuras SMILES obtenidas de PubChem. La estructura de mTORC1 (ID de PDB: 8ERA) fue obtenida del Protein Data Bank. La preparación de proteínas y ligandos se realizó utilizando AutoDock Tools, Open Babel y PyRx. La validación del acoplamiento molecular se llevó a cabo mediante el redocking del ligando nativo, y las interacciones ligando–proteína fueron analizadas utilizando BIOVIA Discovery Studio.

Resultados: No todos los compuestos se ubicaron dentro del rango óptimo del Bioavailability Radar. La rapamicina presentó la mayor afinidad de unión predicha (−8.2 kcal/mol), seguida de medioresinol (−7.2 kcal/mol) y RMC-5552 (−7.0 kcal/mol). Entre los compuestos de C. burmanni, medioresinol obtuvo la puntuación más favorable.

Conclusiones: Medioresinol fue el compuesto de C. burmanni mejor clasificado. Sin embargo, el acoplamiento molecular no demuestra inhibición de mTORC1 ni eficacia terapéutica. Se requiere validación experimental.

Palabras Clave: agentes antiinflamatorios; Cinnamomum burmanni; simulación de acoplamiento molecular; mTORC1; mucositis oral.

 

 

https://jppres.com/jppres/pdf/vol14/jppres_14.4.2879.pdf

Citation Format: Bakar A, Lee SC, Ningrum V (2026) Molecular docking-based screening of bioactive compounds from Cinnamomum burmanni against mTORC1 in oral mucositis. J Pharm Pharmacogn Res 14(4): 2879. https://doi.org/10.56499/jppres_14.4.2879

 

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