Molecular modeling and DFT studies on the antioxidant activity of<i>Centaurea scoparia</i>flavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin-Reference-Cited by-同舟云学术

Molecular modeling and DFT studies on the antioxidant activity ofCentaurea scopariaflavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin

Published:2023 Issue:18 Volume:13 Page:12361-12374
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Kamel Emadeldin M.¹^ORCID,Bin-Ammar Albandari²,El-Bassuony Ashraf A.¹,Alanazi Mohammed M.³,Altharawi Ali⁴,Ahmeda Ahmad F.⁵⁶,Alanazi Ashwag S.⁷,Lamsabhi Al Mokhtar⁸⁹^ORCID,Mahmoud Ayman M.¹⁰¹¹^ORCID

Affiliation:

1. Chemistry Department, Faculty of Science, Beni-Suef University, Beni-Suef 62514, Egypt

2. Department of Clinical Nutrition, College of Applied Medical Sciences, University of Hail, Saudi Arabia

3. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia

4. Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia

5. Department of Basic Medical Sciences, College of Medicine, Ajman University, Ajman 346, United Arab Emirates

6. Center of Medical and Bio-allied Health Sciences Research, Ajman University, Ajman 346, United Arab Emirates

7. Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

8. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC Cantoblanco, Madrid 28049, Spain

9. Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Madrid 28049, Spain

10. Physiology Division, Zoology Department, Faculty of Science, Beni-Suef University, Salah Salim St., Beni-Suef 62514, Egypt

11. Department of Life Sciences, Faculty of Science and Engineering, Manchester Metropolitan University, Manchester M1 5GD, UK

Abstract

Centaurea scopariaflavonoids bind to the appropriate binding site on β-lactoglobulinviapolar and hydrophobic interactions and bind to and inhibit xanthine oxidase.

Funder

King Saud University

Princess Nourah Bint Abdulrahman University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D3RA01661G

Reference70 articles.

1. Effects of timing of prescribed fire on the demography of an invasive plant, spotted knapweed Centaurea maculosa

2. Biological Activity of Lignans from the Seeds of Centaurea scabiosa

3. Antifungal Activity of Secondary Metabolites of Centaurea raphanina ssp. mixta, Growing Wild in Greece

4. M.Grieve , F.Leyel and M.Manya , A Modern Herbal : The Medicinal Culinary Cosmetic and Economic Properties Cultivation and Folk-Lore of Herbs Grasses Fungi Shrubs & Trees with All Their Modern Scientific Uses , Dover Publications , New York , 1982

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