Phytochemical profiling, antiviral activities, molecular docking, and dynamic simulations of selected Ruellia species extracts
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 highe...
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Published in | Scientific reports Vol. 14; no. 1; pp. 15381 - 26 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
London
Nature Publishing Group UK
04.07.2024
Nature Publishing Group Nature Portfolio |
Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 2045-2322 2045-2322 |
DOI: | 10.1038/s41598-024-65387-5 |