Identification of polyphenols by UPLC-MS/MS and their potential in silico antiviral activity from medicinal plants in Trujillo, Peru

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.