دورية أكاديمية
A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug.
العنوان: | A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug. |
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المؤلفون: | Soleimani Asl S; Iran Digital Twin Laboratory (IDT-Lab)- Incubator Center, Iran University of Science and Technology, Tehran, Iran., Roozbahani MH; School of Advanced Technologies, Iran University of Science and Technology, Tehran, Iran. |
المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Aug; Vol. 42 (13), pp. 6863-6870. Date of Electronic Publication: 2023 Aug 14. |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
مواضيع طبية MeSH: | Molecular Docking Simulation* , Molecular Dynamics Simulation* , COVID-19 Drug Treatment* , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Papain*/antagonists & inhibitors , Papain*/chemistry , Papain*/metabolism , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , Chlorogenic Acid*/chemistry , Chlorogenic Acid*/pharmacology , Catalytic Domain*, Humans ; Coronavirus Papain-Like Proteases/antagonists & inhibitors ; Coronavirus Papain-Like Proteases/chemistry ; Coronavirus Papain-Like Proteases/metabolism ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; COVID-19/virology ; Protein Binding ; Binding Sites ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry |
مستخلص: | Regarding the significance of SARS-CoV-2, scientists have shown considerable interest in developing effective drugs. Inhibitors for PLpro are the primary strategies for locating suitable COVID-19 drugs. Natural compounds comprise the majority of COVID-19 drugs. Due to limitations on the safety of clinical trials in cases of COVID, computational methods are typically utilized for inhibition studies. Whereas papain is highly similar to PLpro and is entirely safe, the current study aimed to examine several plant secondary metabolites to identify the most effective papain inhibitor and validate the results using molecular dynamics and docking. This simulation was conducted identically for PLpro and the optimal inhibitor. The results indicated that the experimental results are comparable to those obtained In-Silico, and the inhibition effects of Chlorogenic acid (CGA) on papain attained in the experiment were validated (IC |
فهرسة مساهمة: | Keywords: Chlorogenic acid; PLpro; SARS-CoV-2; molecular dynamics; papain |
المشرفين على المادة: | EC 3.4.22.2 (Papain) 0 (Antiviral Agents) 318ADP12RI (Chlorogenic Acid) EC 3.4.22.2 (Coronavirus Papain-Like Proteases) EC 3.4.22.28 (Coronavirus 3C Proteases) EC 3.4.22.2 (papain-like protease, SARS-CoV-2) 0 (Protease Inhibitors) |
تواريخ الأحداث: | Date Created: 20230814 Date Completed: 20240811 Latest Revision: 20240811 |
رمز التحديث: | 20240812 |
DOI: | 10.1080/07391102.2023.2245474 |
PMID: | 37578047 |
قاعدة البيانات: | MEDLINE |
تدمد: | 1538-0254 |
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DOI: | 10.1080/07391102.2023.2245474 |