Computer-aided drug design for the pain-like protease (PLpro) inhibitors against SARS-CoV-2 - 03/02/23
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Abstract |
A new coronavirus, known as Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is a highly contagious virus and has caused a massive worldwide health crisis. While large-scale vaccination efforts are underway, the management of population health, economic impact and asof-yet unknown long-term effects on physical and mental health will be a key challenge for the next decade. The papain-like protease (PL pro ) of SARS-CoV-2 is a promising target for antiviral drugs. This report used pharmacophore-based drug design technology to identify potential compounds as PL pro inhibitors against SARS-CoV-2. The optimal pharmacophore model was fully validated using different strategies and then was employed to virtually screen out 10 compounds with inhibitory. Molecular docking and non-bonding interactions between the targeted protein PL pro and compounds showed that UKR1129266 was the best compound. These results provided a theoretical foundation for future studies of PL pro inhibitors against SARS-CoV-2.
El texto completo de este artículo está disponible en PDF.Graphical Abstract |
Highlights |
• | PL pro assists the virus to produce a variety of functional proteins by processing the viral poly-protein. |
• | Some Chinese herbal extracts have inhibitory activity on PL pro . |
• | There are three interactions in the pharmacophore model based on the active compound. |
• | The compound of UKR1129266 and PL pro have better binding affinity |
Keywords : SARS-CoV-2, PL pro inhibitors , Virtual screening, Molecular docking
Esquema
Vol 159
Artículo 114247- mars 2023 Regresar al número
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Bienvenido a EM-consulte, la referencia de los profesionales de la salud.