دورية أكاديمية
أعرض في EDS

Exploring the Binding Interaction of Active Compound of Pineapple against Foodborne Bacteria and Novel Coronavirus (SARS-CoV-2) Based on Molecular Docking and Simulation Studies.

التفاصيل البيبلوغرافية
العنوان: Exploring the Binding Interaction of Active Compound of Pineapple against Foodborne Bacteria and Novel Coronavirus (SARS-CoV-2) Based on Molecular Docking and Simulation Studies.
المؤلفون: Abuzinadah MF; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Ahmad V; Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Al-Thawdi S; College of Science, Department of Biology, University of Bahrain, Sakhir Campus, Sakhir P. O. Box 32038, Bahrain., Zakai SA; Department of Medical Microbiology and Parasitology, Faculty of Medicine, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Jamal QMS; Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia.
المصدر: Nutrients [Nutrients] 2022 Jul 25; Vol. 14 (15). Date of Electronic Publication: 2022 Jul 25.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Publishing Country of Publication: Switzerland NLM ID: 101521595 Publication Model: Electronic Cited Medium: Internet ISSN: 2072-6643 (Electronic) Linking ISSN: 20726643 NLM ISO Abbreviation: Nutrients Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI Publishing
مواضيع طبية MeSH: Ananas*/chemistry , Bacteria*/drug effects , Bromelains*/pharmacology , SARS-CoV-2*/drug effects, Antiviral Agents/pharmacology ; COVID-19 ; Coronavirus 3C Proteases ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/chemistry
مستخلص: Natural resources, particularly plants and microbes, are an excellent source of bioactive molecules. Bromelain, a complex enzyme mixture found in pineapples, has numerous pharmacological applications. In a search for therapeutic molecules, we conducted an in silico study on natural phyto-constituent bromelain, targeting pathogenic bacteria and viral proteases. Docking studies revealed that bromelain strongly bound to food-borne bacterial pathogens and SARS-CoV-2 virus targets, with a high binding energy of -9.37 kcal/mol. The binding interaction was mediated by the involvement of hydrogen bonds, and some hydrophobic interactions stabilized the complex and molecular dynamics. Simulation studies also indicated the stable binding between bromelain and SARS-CoV-2 protease as well as with bacterial targets which are essential for DNA and protein synthesis and are required to maintain the integrity of membranous proteins. From this in silico study, it is also concluded that bromelain could be an effective molecule to control foodborne pathogen toxicity and COVID-19. So, eating pineapple during an infection could help to interfere with the pathogen attaching and help prevent the virus from getting into the host cell. Further, research on the bromelain molecule could be helpful for the management of COVID-19 disease as well as other bacterial-mediated diseases. Thus, the antibacterial and anti-SARS-CoV-2 virus inhibitory potentials of bromelain could be helpful in the management of viral infections and subsequent bacterial infections in COVID-19 patients.
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معلومات مُعتمدة: KEP-2-140-41:3 This project was funded by the Deanship of Scientific Research (D.S.R.), King Abdulaziz University, Jeddah, Saudi Arabia
فهرسة مساهمة: Keywords: Keywords: bromelain; antibacterial; docking studies; membrane protein; molecular dynamics simulation
المشرفين على المادة: 0 (Antiviral Agents)
0 (Protease Inhibitors)
9001-00-7 (Bromelains)
EC 3.4.22.28 (Coronavirus 3C Proteases)
تواريخ الأحداث: Date Created: 20220727 Date Completed: 20220728 Latest Revision: 20220801
رمز التحديث: 20240628
مُعرف محوري في PubMed: PMC9332411
DOI: 10.3390/nu14153045
PMID: 35893899
قاعدة البيانات: MEDLINE
الوصف
تدمد:2072-6643
DOI:10.3390/nu14153045