ArticleCurrent drug discovery technologies2026
Bioactive Flavonoids and Phenolic Acids of
Article in Current drug discovery technologies, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
introductionType II diabetes mellitus is treated as one of the detrimental diseases and the drugs used for its treatment often lead to several side effects. Therefore, herbal medication of plant origin with lesser offshoot is a significant concern.
methodsCompounds were extracted from the database and evaluated through drug likeliness properties, ADMET and toxicity assessment. Molecular docking was done to identify the best ligand, and the dynamics simulation study was performed with the leading ligand-protein complex. RESULTS AND DISCUSSION: Amongst the 15 bioactive compounds, apigenin appeared as the best ligand among all the studied compounds. Moreover, drug likeliness, physiochemical characteristics, and ADMET analyses revealed that apigenin does not deviate from Lipiniski's rule of five. Non-toxic apigenin showed a satisfactory docking score of -9.5 kcal/mol with human pancreatic α-amylase compared to the reference molecule acarbose. Apigenin-α-amylase complex and apoprotein were subjected to 100ns molecular dynamics simulation to analyze the stability of the docked proteinligand complex. The values of RMSD, RMSF, Rg, SASA and hydrogen bonding of the screened complexes showed high stability and less fluctuations of the apigenin- α-amylase complex.
conclusionThis finding suggests apigenin as alternative therapeutics in treating diabetes mellitus by targeting the enzyme α-amylase which can be used for
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