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Molecular modeling and DFT studies on the antioxidant activity of Centaurea scoparia flavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin by Emadeldin M. Kamel; Albandari Bin-Ammar; Ashraf A. El-Bassuony; Mohammed M. Alanazi; Ali Altharawi; Ahmad F. Ahmeda; Ashwag S. Alanazi; Al Mokhtar Lamsabhi; Ayman M. Mahmoud is a Materials Science article available to read on EtoBox.
What is Molecular modeling and DFT studies on the antioxidant activity of Centaurea scoparia flavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin about?
Plants of the genus __Centaurea__ have been widely used as natural therapeutics in different countries. This study investigated the antioxidant–structure activity relationship of eight flavonoids isolated from __Centaurea scoparia__ using DFT studies and __in vitro__ radical scavenging and xanthine oxidase (XO) inhibition assays, and to correlate the theoretical values with the experimental findings. Docking analysis was carried out to explore the binding modes of the isolated phytochemicals with XO and bovine β-lactoglobulin (BLG). Interactions of the isolated compounds with BLG were studied using molecular dynamics (MD) simulations which revealed the involvement of hydrogen bonding. The root-mean-square deviation (RMSD) of BLG and BLG-flavonoid complexes reached equilibrium and fluctuated during the 10 ns MD simulations. The radius of gyration (Rg) and solvent accessible surface area (SASA) revealed that various systems were stabilized at approximately 2500 ps. In addition, the RMS fluctuations profile indicated that the ligand's active site exerted rigidity behavior during the simulation. The hydrogen atom transfer (HAT) and the energies of hydrogen abstractions were estimated b
Who reads Molecular modeling and DFT studies on the antioxidant activity of Centaurea scoparia flavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Emadeldin M. Kamel; Albandari Bin-Ammar; Ashraf A. El-Bassuony; Mohammed M. Alanazi; Ali Altharawi; Ahmad F. Ahmeda; Ashwag S. Alanazi; Al Mokhtar Lamsabhi; Ayman M. Mahmoud
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)