Exploring the interaction of phytochemicals from Hibiscus rosa-sinensis flowers with glucosidase and acetylcholinesterase: An integrated in vitro and in silico approach.

Autor: Loganathan C; Bioinnov Solutions LLP, Research and Development Center, Salem, Tamil Nadu 636002, India; Department of Prosthodontics and Implantology, Saveetha Dental College and Hospital, Saveetha Institute of Medical And Technical Sciences (SIMATS), Chennai 600077, India. Electronic address: chitra.loganathan@gmail.com., Ameen F; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia., Sakayanathan P; Bioinnov Solutions LLP, Research and Development Center, Salem, Tamil Nadu 636002, India; Department of Biochemistry, Periyar University, Salem, Tamil Nadu 636011, India., Amirul Islam M; Verschuren Centre for Sustainability in Energy and the Environment 1250 Grand Lake Road, Sydney, Nova Scotia, Canada B1M 1A2., Thayumanavan P; Department of Biochemistry, Periyar University, Salem, Tamil Nadu 636011, India.
Jazyk: angličtina
Zdroj: Computational biology and chemistry [Comput Biol Chem] 2024 Feb; Vol. 108, pp. 107996. Date of Electronic Publication: 2023 Dec 01.
DOI: 10.1016/j.compbiolchem.2023.107996
Abstrakt: Targeting multiple factors such as oxidative stress, alpha glucosidase and acetylcholinesterase (AChE) are considered advantageous for the treatment of diabetes and diabetes associated-cognitive dysfunction. In the present study, Hibiscus rosa-sinensis flowers anthocyanin-rich extract (HRA) was prepared. Phytochemical analysis of HRA using LC-ESI/MS/MS revealed the presence of various phenolic acids, flavonoids and anthocyanins. HRA showed in vitro antioxidant activity at low concentrations. HRA inhibited all the activities of mammalian glucosidases and AChE activity. The IC 50 value of HRA for the inhibition of maltase, sucrase, isomaltase, glucoamylase and AChE was found to be 308.02 ± 34.25 µg/ml, 287.8 ± 19.49 µg/ml, 424.58 ± 34.75 µg/ml, 408.94 ± 64.82 µg/ml and 264.13 ± 30.84 µg/ml, respectively. Kinetic analysis revealed mixed-type inhibition against all the activities except for glucoamylase (competitive) activity. In silico analysis confirmed the interaction of two active constituents cyanidin 3-sophoroside (CS) and quercetin 3-O-sophoroside (QS) with four subunits, n-terminal and c-terminal subunits of human maltase-glucoamylase and sucrase-isomaltase as well as with AChE. Molecular dynamics simulation, binding free energy calculation, DCCM, PCA, PCA-based free energy surface analysis ascertained the stable binding of CS and QS with target proteins studied. HRA could be used as complementary therapy for diabetes and cognitive improvement.
Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2023 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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