ArticleIn silico pharmacology2025
In silico docking and ADMET studies on clinical targets for type 2 diabetes correlated to in vitro inhibition of pancreatic alpha-amylase and alpha-glucosidase by rutin, caffeic acid, p-coumaric acid, and vanillin.
Article in In silico pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Phytochemistry and In Vitro Bioactivities ofMolecules (Basel, Switzerland) · 2026Article
- Investigation of the potential of phytochemicals derived from citrus peels to inhibit digestive enzymes: an overture to the management of lifestyle diseases.Journal of enzyme inhibition and medicinal chemistry · 2025Review
- Coffee and Its Major Polyphenols in the Prevention and Management of Type 2 Diabetes: A Comprehensive Review.International journal of molecular sciences · 2025Review
- Image based fog density estimation.PloS one · 2025Article
- Pharmacokinetic and toxicological profile in pharmaceutical bioprospecting of caryophyllene molecules using computational biology for therapeutic purposes.In silico pharmacology · 2025Article
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Abstract
Inhibition of pancreatic alpha-amylase and alpha-glucosidase is a common strategy to manage type 2 diabetes. This study focuses on the ability of compounds present in commercially available herbs and spices to inhibit pancreatic alpha-amylase and alpha-glucosidase. In silico molecular docking was performed to evaluate the binding affinity of the compounds present in herbs and spices. Molecular dynamics was performed with acarbose and rutin which had the best docking scores for pancreatic alpha-amylase and alpha-glucosidase. Six compounds (rutin, caffeic acid, p-coumaric acid, vanillin, ethyl gallate, and oxalic acid) with a range of docking scores were subjected to in vitro enzyme kinetic studies using pancreatic alpha-amylase and alpha-glucosidase biochemical assays. Acarbose, a prescribed alpha-amylase and alpha-glucosidase inhibitor, was used as a positive control. Ligands that interacted strongly with the amino acids at a particular site, were conformationally stable and had good docking scores. There was a correlation between the in silico and in vitro binding affinity. Caffeic acid, vanillin, ethyl gallate, and p-coumaric acid had inhibition constant (K Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-025-00324-6.
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