English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a virus that has caused the corona pandemic since 2019 or known as Covid-19. The cleavage of its polyprotein started this viral replication into functional viral proteins by two proteases: 3-chymotrypsin-like protease (3CL protease), also known as main protease (Mpro), and Papain-like protease (PLpro). Medicinal plant bioactive constituents could potentially become protease inhibitor agents of this virus and prevent viral replication. Thus, further might be developed into drug candidates for diseases with no specific drug currently available. The first step of discovering the medicine is virtual screening with a molecular docking simulation approach. The stable conformation structure of the bioactive compounds was docked into the enzymes SARS-CoV-2 Main Protease (PDB ID: 6XMK) and SARS-CoV-2 Papain-Like Protease (PDB ID: 7CMD). Molecular docking simulations were operated using Molegro Virtual Docker (MVD) program after the validation process. In this study, analysis of the docking simulation was carried out of compounds in  Andrographis paniculata, Phyllanthus niruri  L.,  Aloe vera , and  Sonchus arvensis.  They are medicinal plants that have been used as a medicine for generations and may have potential as antivirals. A docking score with a more negative presentation binding energy value has a more significant potential to be a lead compound. Several potential compounds were evaluated for their absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. This method can reduce the trial and error factor in the drug discovery stage, although it needs further proof by experimentation in a wet laboratory.

Inhibition of SARS-Cov-2 proteases by medicinal plant bioactive constituents: Molecular docking simulation