International Journal of Biotechnology Innovation
Unraveling promising inhibitors of the main protease (Mpro) enzyme of SARS-CoV-2 by tracing 15 medicinal plants: An in-silico scrutiny
Apr 14, 2026
The SARS-CoV-2 outbreak in December 2019 in Wuhan, China, drastically disrupted global health systems and societal norms. While substantial research has addressed SARS-CoV-2 inhibition, this study focuses on the computational analysis of a unique selection of bioactive compounds from 15 medicinal plants with potential SARS-CoV-2 inhibitory effects. This study aimed to identify distinct compounds with high binding affinities and favorable ADMET properties, potentially contributing to future therapeutic strategies. We considered the main protease (Mpro) enzyme of SARS-CoV-2 as a suitable target. Selectively, 15 medicinal plants were picked to study based on their medicinal profiles. Molecular docking operations had been executed to screen the most promising compounds from the selected plants. The docking studies depict that luteolinidin 5-O-glucoside, apigeninidin 5-O-glucoside, tuberosin, homoeriodictyol, and dihydrorobinetin, among the test compounds, have the most favorable interactions with the target. They exhibited binding affinities of −8.2, −8.1, −7.4, −7.3, and −7.2, respectively. Nirmatrelvir was taken as the control compound as the current literature validates its efficacy against the Mpro enzyme. Afterward, physicochemical properties, pharmacokinetics, pharmacodynamics, and toxicity analyses were carried out for each compound. Molecular dynamics (MD) simulations up to 50 nanoseconds have been employed for each protein-ligand complex to interpret the stability and flexibility. The MD simulations delineated several protein-ligand properties and parameters to interpret the complexes’ stability, flexibility, and consistency. Comprehensive analysis supports dihydrorobinetin, homoeriodictyol, and luteolinidin 5-O-glucoside as promising drug candidates. These findings indicate potential for further development of these compounds as effective drug molecules. However, this study is limited to the computational evaluation of compounds from the selected plants. Further studies are needed to validate the activity of these promising compounds and confirm their potential against SARS-CoV-2.
