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Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling
المؤلفون المشاركون
Cardona, Wilson
Yepes-Pérez, Andres F.
Herrera-Calderon, Oscar
Sánchez-Aparicio, José-Emilio
Tiessler-Sala, Laura
Maréchal, Jean-Didier
المصدر
Evidence-Based Complementary and Alternative Medicine
العدد
المجلد 2020، العدد 2020 (31 ديسمبر/كانون الأول 2020)، ص ص. 1-14، 14ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2020-10-01
دولة النشر
مصر
عدد الصفحات
14
التخصصات الرئيسية
الملخص EN
COVID-19 is a disease caused by severe acute respiratory syndrome coronavirus 2.
Presently, there is no effective treatment for COVID-19.
As part of the worldwide efforts to find efficient therapies and preventions, it has been reported the crystalline structure of the SARS-CoV-2 main protease Mpro (also called 3CLpro) bound to a synthetic inhibitor, which represents a major druggable target.
The druggability of Mpro could be used for discovering drugs to treat COVID-19.
A multilevel computational study was carried out to evaluate the potential antiviral properties of the components of the medicinal herb Uncaria tomentosa (Cat’s claw), focusing on the inhibition of Mpro.
The in silico approach starts with protein-ligand docking of 26 Cat’s claw key components, followed by ligand pathway calculations, molecular dynamics simulations, and MM-GBSA calculation of the free energy of binding for the best docked candidates.
The structural bioinformatics approaches led to identification of three bioactive compounds of Uncaria tomentosa (speciophylline, cadambine, and proanthocyanidin B2) with potential therapeutic effects by strong interaction with 3CLpro.
Additionally, in silico drug-likeness indices for these components were calculated and showed good predicted therapeutic profiles of these phytochemicals.
Our findings suggest the potential effectiveness of Cat’s claw as complementary and/or alternative medicine for COVID-19 treatment.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Yepes-Pérez, Andres F.& Herrera-Calderon, Oscar& Sánchez-Aparicio, José-Emilio& Tiessler-Sala, Laura& Maréchal, Jean-Didier& Cardona, Wilson. 2020. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling. Evidence-Based Complementary and Alternative Medicine،Vol. 2020, no. 2020, pp.1-14.
https://search.emarefa.net/detail/BIM-1156329
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Yepes-Pérez, Andres F.…[et al.]. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling. Evidence-Based Complementary and Alternative Medicine No. 2020 (2020), pp.1-14.
https://search.emarefa.net/detail/BIM-1156329
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Yepes-Pérez, Andres F.& Herrera-Calderon, Oscar& Sánchez-Aparicio, José-Emilio& Tiessler-Sala, Laura& Maréchal, Jean-Didier& Cardona, Wilson. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling. Evidence-Based Complementary and Alternative Medicine. 2020. Vol. 2020, no. 2020, pp.1-14.
https://search.emarefa.net/detail/BIM-1156329
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1156329
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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