| Autor: |
Dubey A; Computational Drug Design Lab, Department of Biotechnology, School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India., Sivaraman J; Computational Drug Design Lab, Department of Biotechnology, School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Oct; Vol. 42 (17), pp. 9050-9063. Date of Electronic Publication: 2023 Aug 29. |
| DOI: |
10.1080/07391102.2023.2249115 |
| Abstrakt: |
Inflammation is the preliminary response given to any possible harmful stimuli including infections, injury or stress by immune system where neutrophils and macrophages gets activated and produces mediators, such as nitric oxide and cytokines that serves as biomarkers of inflammation. Lipoxygenases are enzymes that peroxidises lipids and are involved in the pathogenesis of several diseases including inflammatory diseases. These are oxidative enzymes comprising a non-heme iron atom in active site and are convoluted in inflammatory reactions. Fucoidan is sulphated polysaccharide that has numerous pharmacological implications. Implications of fucoidan on inflammatory diseases are still an objective of rigorous research. Therefore, this study focusses on investigating lipoxygenase inhibitory activities of fucoidan. The mechanism of lipoxygenase inhibitory activities of fucoidan was studied via molecular docking and molecular dynamics simulations. The docking score produced by the binding of the fucoidan to the lipoxygenase was - 6.69 kcal/mol whereas, the docking score in case of Aspirin and Zileuton were -5.8 kcal/mol and -7.0 kcal/mol and it was found that fucoidan makes hydrogen bonds with lipoxygenase protein through polar amino acid glutamine at GLN 514. The results obtained from molecular dynamics simulations proposed the development of a stable complex between fucoidan and lipoxygenase due to the establishment of favourable interactions with amino acid residues and indicated efficient results when compared with Aspirin and Zileuton. This study suggested that fucoidan had anti-inflammatory potentials and thus can be used as a promising drug candidate against inflammation.Communicated by Ramaswamy H. Sarma. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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