The dual role of phytochemicals on SARS-CoV-2 inhibition by targeting host and viral proteins

10.1016/j.jtcme.2021.09.001

Prakrity Singh；Shweta Singh Chauhan；Shraddha Pandit；Meetali Sinha；Shristee Gupta；Anshika Gupta；Ramakrishnan Parthasarathi

SARS-CoV-2 ； Host targets ； Viral targets ； Phytochemicals ； Molecular screening

Journal of Traditional and Complementary Medicine

12卷1期（2022 / 01 / 01）

90 - 99

英文

Background: The severe acute respiratory syndrome-2019 has affected more than 190 million people around the world and caused severe crises throughout the globe. Due to rapid mutation in the viral genome, its became important to simultaneously improvise the host immunity while targeting viral proteins to reduce the severity of infection. Aim: The current computational work focuses on multi-level rigorous screening of 47 medicinal plant-based phytochemicals for discovering effective phytochemical inhibitors against the host and viral targets. Experimental procedure: A total of 586 phytochemicals were analyzed in detail based on their drug-likeness, pharmacological properties, and structure-based activity against the viral proteins (Spike glycoprotein, Papain-like protease, and Main protease) and host proteins (ACE2, Importin-subunit α-5, and β-1). Phytochemicals showing higher binding affinity with the dual capacity to target both the categories of proteins were further analyzed by profiling of their chemical reactivity using Density- Functional Theory (DFT) based quantum chemical methods. Finally, detailed molecular dynamics simulations were performed to analyze the interactions of the complexes. Results and conclusion: The results revealed that the selected phytochemicals from Andrographis paniculata, Aconitum heterophyllum, Costus speciosus and Inula racemosa may have the capacity to act with prominent affinity towards the host and viral proteins. Therefore, the combination of active phytochemicals of these plants may prove to be more beneficial and can be used for developing the potential phytotherapeutic intervention.

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1. Lee-Yan Sheen,Ciro Isidoro,Ashley Chiung-Fang Chang(2022).Natural products as a source of novel drugs for treating SARS-CoV2 infection.Journal of Traditional and Complementary Medicine,12(1),1-5.