دورية أكاديمية
أعرض في EDS

Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2.

التفاصيل البيبلوغرافية
العنوان: Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2.
المؤلفون: Ghamry HI; Nutrition and Food Sciences, Department of Home Economics, College of Home Economics, King Khalid University, P.O. Box 960, Abha, 61421, Saudi Arabia., Belal A; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia. a.belal@tu.edu.sa., El-Ashrey MK; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Kasr Elini St., Cairo, 11562, Egypt.; Medicinal Chemistry Department, Faculty of Pharmacy, King Salman International University, Ras-Sedr, South Sinai, Egypt., Tawfik HO; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt., Alsantali RI; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia., Obaidullah AJ; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia., El-Mansi AA; Biology Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia.; Zoology Department, Faculty of Science, Mansoura University, Mansoura, Egypt., Abdelrahman D; Department of Clinical Sciences, College of Medicine, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
المصدر: Scientific reports [Sci Rep] 2023 May 05; Vol. 13 (1), pp. 7357. Date of Electronic Publication: 2023 May 05.
نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't
اللغة: English
بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
أسماء مطبوعة: Original Publication: London : Nature Publishing Group, copyright 2011-
مواضيع طبية MeSH: COVID-19* , Protease Inhibitors* , Coronavirus 3C Proteases*, Humans ; Adaptor Proteins, Signal Transducing ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Oligonucleotides ; SARS-CoV-2
مستخلص: Researchers are constantly searching for drugs to combat the coronavirus pandemic caused by SARS-CoV-2, which has lasted for over two years. Natural compounds such as phenolic acids are being tested against Mpro and AAK1, which are key players in the SARS-CoV-2 life cycle. This research work aims to study the ability of a panel of natural phenolic acids to inhibit the virus's multiplication directly through Mpro and indirectly by affecting the adaptor-associated protein kinase-1 (AAK1). Pharmacophore mapping, molecular docking, and dynamic studies were conducted over 50 ns and 100 ns on a panel of 39 natural phenolic acids. Rosmarinic acid (16) on the Mpro receptor (- 16.33 kcal/mol) and tannic acid (17) on the AAK1 receptor (- 17.15 kcal/mol) exhibited the best docking energy against both receptors. These favourable docking score values were found to be superior to those of the co-crystallized ligands. Preclinical and clinical research is required before using them simultaneously to halt the COVID-19 life cycle in a synergistic manner.
(© 2023. The Author(s).)
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المشرفين على المادة: EC 2.7.11.1 (AAK1 protein, human)
0 (Adaptor Proteins, Signal Transducing)
0 (Oligonucleotides)
I3P9R8317T (phenolic acid)
0 (Protease Inhibitors)
EC 3.4.22.- (3C-like proteinase, SARS-CoV-2)
EC 3.4.22.28 (Coronavirus 3C Proteases)
تواريخ الأحداث: Date Created: 20230505 Date Completed: 20230522 Latest Revision: 20230522
رمز التحديث: 20240829
مُعرف محوري في PubMed: PMC10162004
DOI: 10.1038/s41598-023-34189-6
PMID: 37147518
قاعدة البيانات: MEDLINE
الوصف
تدمد:2045-2322
DOI:10.1038/s41598-023-34189-6