دورية أكاديمية
أعرض في EDS

A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug.

التفاصيل البيبلوغرافية
العنوان: A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug.
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 50 =0.54 mM). CGA as an inhibitor was located in the active site of PLpro and papain (total energy -2009410 and -456069 kJ/mol, respectively) at the desired location and distance. The study revealed that CGA and its derivatives are effective PLpro inhibitors against SARS-CoV-2.Communicated by Ramaswamy H. Sarma.
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
الوصف
تدمد:1538-0254
DOI:10.1080/07391102.2023.2245474