Phytochemical profiling, antiviral activities, molecular docking, and dynamic simulations of selected Ruellia species extracts

• Published in: Scientific reports Vol. 14; no. 1; pp. 15381 - 26
• Main Authors: Melk, Mina Michael, El-Sayed, Ahmed F.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 04.07.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 631/114/2248; 631/326/596/1296; 631/449; 639/638/11; Antiviral; Antiviral activity; Antiviral Agents - chemistry; Antiviral Agents - pharmacology; Apiaceae - chemistry; Bioactive compounds; Catechin; Chlorogenic acid; Chromatography, High Pressure Liquid; Docking; Ellagic acid; Flavonoids; Flavonoids - chemistry; Flavonoids - pharmacology; Flowering; Gallic acid; Herpes simplex; Herpes viruses; High-performance liquid chromatography; Humanities and Social Sciences; Liquid chromatography; Metabolites; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; multidisciplinary; Phenolic compounds; Phenols; Phenols - chemistry; Phenols - pharmacology; Phytochemical profiling; Phytochemicals; Phytochemicals - chemistry; Phytochemicals - pharmacology; Plant Extracts - chemistry; Plant Extracts - pharmacology; Ruellia; Rutin; Science; Science (multidisciplinary); Tandem Mass Spectrometry; Molecular dynamics; Antiviral; Docking; Phytochemical profiling; Ruellia
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-65387-5

The antiviral properties of the flowering aerial extracts of Ruellia tuberosa and Ruellia patula were investigated through phytochemical profiling via LC–MS/MS and HPLC techniques. Qualitative LC–MS/MS analyses identified seventy-seven metabolites from both Ruellia species. R. tuberosa had the highest phenolic content (49.3%), whereas R. patula had the highest flavonoid content (57.8%). Additionally, quantitative HPLC investigations of the compounds identified by LC–MS/MS were performed using the available standard compounds. The main constituents in the R. tuberosa extract was found to be catechin (5321.63 µg/g), gallic acid (2878.71 µg/g), and ellagic acid (2530.79 µg/g), whereas the major compounds in the R. patula extract was found to be rutin (11,074.19 µg/g) and chlorogenic acid (3157.35 µg/g). Furthermore, the antiviral activities of both Ruellia species against HAdV-40, herpes simplex type 2 and H1N1 were evaluated. These findings demonstrated that R. tuberosa was more active than R. patula against all tested viruses, except for the HSV-2 virus, against which R. patula showed greater activity than R. tuberosa , with IC 50 values of 20, 65, 22.59, and 13.13 µg/ml for R. tuberosa flowering aerial parts and 32.26, 11.66, and 23.03 µg/ml for R. patula flowering aerial parts, respectively for HAdV-40, herpes simplex type 2, and H1N1. Additionally, computational docking and molecular dynamics simulations were used to assess the molecular interactions between the bioactive compounds and specific viral targets. The combined findings from the in-vitro and in-silico experiments comprehensively evaluated the antiviral activities of both Ruellia species extracts.