J. Pharm. Pharmacogn. Res., vol. 12, no. 2, pp. 323-347, Mar-Apr 2024.
DOI: https://doi.org/10.56499/jppres23.1807_12.2.323
Original Article
Identification of polyphenols by UPLC-MS/MS and their potential in silico antiviral activity from medicinal plants in Trujillo, Peru
[Identificación de polifenoles por UPLC-MS/MS y su potencial actividad antiviral in silico de plantas medicinales en Trujillo, Perú]
Juan E. Valdiviezo-Campos1*, Clara D. Rodriguez-Aredo2, Segundo G. Ruiz-Reyes3, Edmundo A. Venegas-Casanova3, Rainer W. Bussmann4,5, Mayar L. Ganoza-Yupanqui2
1Unidad de Posgrado en Farmacia y Bioquímica, Facultad de Farmacia y Bioquímica, Universidad Nacional de Trujillo, Trujillo, 13011, Perú.
2Laboratorio Multifuncional, Facultad de Farmacia y Bioquímica, Universidad Nacional de Trujillo, Trujillo, 13011, Perú.
3Departamento de Farmacotecnia, Facultad de Farmacia y Bioquímica, Universidad Nacional de Trujillo, Trujillo, 13011, Perú.
4Department of Ethnobotany, Institute of Botany, Ilia State University, 0105 Tbilisi, Georgia.
5Department of Botany, State Museum of Natural History, 76133 Karlsruhe, Germany.
*E-mail: jvaldiviezo@unitru.edu.pe
Abstract
Context: Given the growing public health crisis caused by viral diseases, traditional medicine stands as one of the fundamental pillars for the study and discovery of phytometabolites with antiviral properties. It is necessary to investigate and evaluate these compounds, mostly phenolic, that could be used as drugs.
Aims: To identify the polyphenols by UPLC-MS/MS and the potential in silico antiviral activity of medicinal plants in Trujillo, Peru.
Methods: The ethnobotany of the eight most widely used medicinal plants in the city of Trujillo was described (Azadirachta indica A. Juss. “paradise”, Caesalpinia spinosa (Molina) Kuntze “tara”, Citrus limon (L.) Osbeck “lemon”, Clinopodium pulchellum (Kunth) Govaerts "panizara", Cordia lutea Lam. "overo", Ocimum basilicum L. "basil", Schinus molle L. "molle", and Taraxacum campylodes G.E. Haglund "dandelion"). The phytometabolites responsible for the antiviral activity were identified by LC-MS and evaluated in silico against the viral proteins NS2B/NS3 (DENV-2), NS5B (HCV), and ICP27 (HSV-1) by molecular docking using Chimera 1.16 software and molecular interaction by Maestro 13.1 software to identify the position and type of interaction.
Results: Five polyphenols (chlorogenic acid, gallic acid, caffeic acid, rosmarinic acid, and rutin) were found, and in the in-silico test, the antiviral activity of chlorogenic acid stood out against DENV-2 and HCV, rutin against HCV and HSV-1, rosmarinic acid against DENV-2 and HCV.
Conclusions: It is demonstrated that the medicinal plants studied contain phytometabolites that make them possible antiviral candidates, which would support their use in the traditional medicine of the province of Trujillo, Peru.
Keywords: antiviral; ethnobotany; molecular docking; polyphenols; Tandem Mass Spectrometry.
Resumen
Contexto: Ante el creciente problema de salud pública originado por enfermedades virales, la medicina tradicional representa uno de los pilares fundamentales para el estudio y descubrimiento de fitometabolitos con propiedades antivirales. Se requiere investigar y evaluar estos compuestos, mayoritariamente fenólicos, que puedan ser utilizados como fármacos.
Objetivos: Identificar los polifenoles mediante el método UPLC-MS/MS y la potencial actividad antiviral in silico de las plantas medicinales en Trujillo, Perú.
Métodos: Se describió la etnobotánica de las ocho plantas medicinales más utilizadas en la ciudad de Trujillo (Azadirachta indica A. Juss. "paraíso", Caesalpinia spinosa (Molina) Kuntze "tara", Citrus limon (L.) Osbeck "limón", Clinopodium pulchellum (Kunth) Govaerts "panizara", Cordia lutea Lam. "overo", Ocimum basilicum L. "albahaca", Schinus molle L. "molle", y Taraxacum campylodes G.E. Haglund "diente de león"). Los fitometabolitos responsables de la actividad antiviral se identificaron mediante LC-MS y se evaluaron in silico frente a las proteínas virales NS2B/NS3 (DENV-2), NS5B (HCV) e ICP27 (HSV-1) mediante acoplamiento molecular con el software Chimera 1.16 e interacción molecular con el software Maestro 13.1 para identificar la posición y el tipo de interacción.
Resultados: Se encontraron cinco polifenoles (ácido clorogénico, ácido gálico, ácido cafeico, ácido rosmarínico y rutina) y, en el ensayo in silico, destacó la actividad antiviral del ácido clorogénico frente a DENV-2 y HCV, la rutina frente a HCV y HSV-1, el ácido rosmarínico frente a DENV-2 y HCV.
Conclusiones: Se demuestra que las plantas medicinales estudiadas contienen fitometabolitos que las convierten en posibles candidatos antivirales, lo que apoyaría su uso en la medicina tradicional de la provincia de Trujillo, Perú.
Palabras Clave: acoplamiento molecular; antiviral; etnobotánica; espectrometría de masas en tándem; polifenoles.
Citation Format: Valdiviezo-Campos JE, Rodriguez-Aredo CD, Ruiz-Reyes SG, Venegas-Casanova EA, Bussmann RW, Ganoza- Yupanqui ML (2024) Identification of polyphenols by UPLC-MS/MS and their potential in silico antiviral activity from medicinal plants in Trujillo, Peru. J Pharm Pharmacogn Res 12(2): 323–347. https://doi.org/10.56499/jppres23.1807_12.2.323
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