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Molecular dynamics simulations reveal the inhibitory mechanism of Withanolide A against α-glucosidase and α-amylase by Habeebat Adekilekun Oyewusi; Yuan-Seng Wu; Sher Zaman Safi; Roswanira Abdul Wahab; Mohd Hayrie Mohd Hatta; Kalaivani Batumalaie is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Molecular dynamics simulations reveal the inhibitory mechanism of Withanolide A against α-glucosidase and α-amylase about?
Diabetes mellitus (DM) is a global chronic disease characterized by hyperglycemia and insulin resistance. The unsavory severe gastrointestinal side-effects of synthetic drugs to regulate hyperglycemia have warranted the search for alternative treatments to inhibit the carbohydrate digestive enzymes (e.g. α-amylase and α-glucosidase). Certain phytochemicals recently captured the scientific community's attention as carbohydrate digestive enzyme inhibitors due to their low toxicity and high efficacy, specifically the Withanolides-loaded extract of . That said, the present study evaluated the efficacy of Withanolide A in targeting both α-amylase and α-glucosidase in comparison to the synthetic drug Acarbose. Protein-ligand interactions, binding affinity, and stability were characterized using pharmacological profiling, high-end molecular docking, and molecular-dynamic simulation. Withanolide A inhibited the activity of α-glucosidase and α-amylase better, exhibiting good pharmacokinetic properties, absorption, and metabolism. Also, Withanolide A was minimally toxic, with higher bioavailability. Interestingly, Withanolide A bonded well to the active site of α-amylase and α-glucosidase, y
Who reads Molecular dynamics simulations reveal the inhibitory mechanism of Withanolide A against α-glucosidase and α-amylase?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Habeebat Adekilekun Oyewusi; Yuan-Seng Wu; Sher Zaman Safi; Roswanira Abdul Wahab; Mohd Hayrie Mohd Hatta; Kalaivani Batumalaie
- Publisher
- Informa UK Limited
- Published
- 2022
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)