J. Pharm. Pharmacogn. Res., vol. 14, no. 4, Article ID 2840, Jul-Aug 2026.
DOI: https://doi.org/10.56499/jppres_14.4.2840Original Article
Dermal anti-aging potential of Coffea canephora bean aqueous extract: An integrated study in silico and in vitro
[Potencial antienvejecimiento dérmico del extracto acuoso de granos de Coffea canephora: un estudio integrado in vitro e in silico]
Arif Al Iman1, Afrillia Nuryanti Garmana1, Defri Rizaldy1, Annisa Septianti Sekar Kinasih2, Sukrasno1*
1School of Pharmacy, Bandung Institute of Technology, Bandung 40132, Indonesia.
2Pharmacy, Faculty of Medicine, Brawijaya University, Malang 65145, Indonesia.
*E-mail: sukras@itb.ac.id
Abstract
Context: Skin aging is associated with oxidative stress, inflammation, extracellular matrix degradation, and reduced dermal structural integrity. Natural polyphenols have attracted attention as potential anti-aging agents.
Aims: To evaluate the preliminary dermal anti-aging potential of an aqueous extract of Coffea canephora beans using integrated in vitro and in silico approaches.
Methods: Metabolites were tentatively annotated by LC–MS/MS. Drug-likeness, ADMET prediction, molecular docking, molecular dynamics simulation, and MM-PBSA analyses were performed for selected compounds. Antioxidant activity was assessed using DPPH and ABTS assays, and inhibitory activity against elastase, collagenase, hyaluronidase, and tyrosinase was determined in vitro.
Results: Nineteen metabolites were tentatively annotated, including chlorogenic acid, caffeine, guanine, and 3-O-feruloyl-D-quinic acid. Computational analyses suggested favorable interactions between selected metabolites and skin-aging-related targets. The extract showed antioxidant activity, with IC₅₀ values of 0.605 ± 0.134 µg/mL for DPPH and 2.595 ± 0.265 µg/mL for ABTS. Moderate inhibition was observed against elastase, collagenase, and hyaluronidase, whereas tyrosinase inhibition was weak.
Conclusions: The extract showed preliminary anti-aging-related activity, mainly through antioxidant effects and moderate inhibition of selected extracellular-matrix-degrading enzymes. Further metabolite confirmation, cellular validation, skin-permeation testing, and in vivo studies are required.
Keywords: antioxidants; enzyme inhibitors; matrix metalloproteinases; molecular docking simulation; plant extracts; skin aging.
Resumen
Contexto: El envejecimiento cutáneo está impulsado por el estrés oxidativo, la inflamación, la degradación de la matriz extracelular y la pérdida de la integridad estructural de la dermis. Los polifenoles naturales han despertado un interés creciente como potenciales agentes antienvejecimiento.
Objetivos: Evaluar el potencial antienvejecimiento dérmico de un extracto acuoso de granos de Coffea canephora mediante enfoques integrados in vitro e in silico.
Métodos: Los metabolitos se caracterizaron mediante LC–MS/MS. Para los compuestos seleccionados se realizaron análisis de semejanza con fármacos (drug-likeness), predicción de ADMET, acoplamiento molecular, simulación de dinámica molecular y análisis MM-PBSA. La actividad antioxidante se evaluó mediante los ensayos DPPH y ABTS, mientras que las actividades inhibitorias frente a elastasa, colagenasa, hialuronidasa y tirosinasa se determinaron in vitro.
Resultados: Se anotaron diecinueve metabolitos, entre ellos ácido clorogénico, cafeína, guanina y ácido 3-O-feruloil-D-quínico. Los análisis computacionales indicaron interacciones favorables entre polifenoles seleccionados y proteínas diana relacionadas con el envejecimiento cutáneo. El extracto mostró una potente actividad antioxidante, con valores de IC₅₀ de 0.605 ± 0.134 µg/mL (DPPH) y 2.595 ± 0.265 µg/mL (ABTS). Se observó una inhibición moderada de la elastasa, la colagenasa y la hialuronidasa, con valores de IC₅₀ de 17.955 ± 0.115, 83.690 ± 0.518 y 60.467 ± 0.043 µg/mL, respectivamente. La inhibición de la tirosinasa fue débil (IC₅₀ > 200 µg/mL).
Conclusiones: El extracto acuoso de granos de C. canephora demostró un potencial efecto antienvejecimiento dérmico, principalmente mediante una potente actividad antioxidante y una inhibición moderada de enzimas responsables de la degradación de la matriz extracelular. Estos hallazgos respaldan a C. canephora como una fuente potencial de compuestos bioactivos para aplicaciones antienvejecimiento dérmico. No obstante, se requieren estudios adicionales para validar los metabolitos, realizar ensayos celulares e in vivo, evaluar la permeación cutánea y optimizar la selección de las proteínas diana empleadas en los análisis computacionales.
Palabras Clave: acoplamiento molecular; antioxidantes; envejecimiento cutáneo; extractos vegetales; inhibidores enzimáticos; metaloproteinasas de la matriz.
Citation Format: Al Iman A, Garmana AN, Rizaldy D, Kinasih ASS, Sukrasno (2026) Dermal anti-aging potential of Coffea canephora Pierre ex A.Froehner bean aqueous extract: An integrated study in silico and in vitro. J Pharm Pharmacogn Res 14(4): 2840. https://doi.org/10.56499/jppres_14.4.2840
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