Bioactive Apigenin‐7‐O‐β‐Glucoside and Rosmarinic Acid Molecules From Two Nepeta Species: Bioactivity‐Guided Isolation, In Vitro Evaluations, Pharmacokinetic and In Silico Approaches as Metabolic Enzyme Inhibition Agents DOI
Mesut Gök, Yunus Başar, Semiha Yenigün

et al.

Phytochemical Analysis, Journal Year: 2025, Volume and Issue: unknown

Published: April 27, 2025

ABSTRACT Introduction In this study, apigenin‐7‐ O ‐ β ‐glucoside (AGL) was isolated from Nepeta nuda ; also, rosmarinic acid (RA) N. aristata and . Objectives The aim of study is to investigate the enzyme inhibitory, DNA protective, antibacterial effects AGL RA two species. Material Methods 1D 2D NMR spectra an MS chromatogram were recorded identify RA. protection activities, inhibition, kinetics investigated Molecular interactions, molecular dynamics (MD) simulations, mechanics Poisson–Boltzmann surface area (MM‐PBSA) calculations, density functional theory (DFT), electrostatic potential (MEP) analyses, prediction activity for substances (PASS) predictions first time evaluate results. Results context, inhibitory properties higher in urease, α‐amylase, tyrosinase, whereas has a on lipase, CA, urease. addition, showed effective antimicrobial against Staphylococcus aureus , while it also deoxyribose protective activities. stability complex formed by urease with tyrosinase α‐amylase determined MD energy results evaluated MM‐PBSA analysis. DFT, MEP analysis, PASS that have soft structure can easily exchange electrons. Conclusion According obtained current explored as drug model.

Language: Английский

Bioactive Apigenin‐7‐O‐β‐Glucoside and Rosmarinic Acid Molecules From Two Nepeta Species: Bioactivity‐Guided Isolation, In Vitro Evaluations, Pharmacokinetic and In Silico Approaches as Metabolic Enzyme Inhibition Agents DOI
Mesut Gök, Yunus Başar, Semiha Yenigün

et al.

Phytochemical Analysis, Journal Year: 2025, Volume and Issue: unknown

Published: April 27, 2025

ABSTRACT Introduction In this study, apigenin‐7‐ O ‐ β ‐glucoside (AGL) was isolated from Nepeta nuda ; also, rosmarinic acid (RA) N. aristata and . Objectives The aim of study is to investigate the enzyme inhibitory, DNA protective, antibacterial effects AGL RA two species. Material Methods 1D 2D NMR spectra an MS chromatogram were recorded identify RA. protection activities, inhibition, kinetics investigated Molecular interactions, molecular dynamics (MD) simulations, mechanics Poisson–Boltzmann surface area (MM‐PBSA) calculations, density functional theory (DFT), electrostatic potential (MEP) analyses, prediction activity for substances (PASS) predictions first time evaluate results. Results context, inhibitory properties higher in urease, α‐amylase, tyrosinase, whereas has a on lipase, CA, urease. addition, showed effective antimicrobial against Staphylococcus aureus , while it also deoxyribose protective activities. stability complex formed by urease with tyrosinase α‐amylase determined MD energy results evaluated MM‐PBSA analysis. DFT, MEP analysis, PASS that have soft structure can easily exchange electrons. Conclusion According obtained current explored as drug model.

Language: Английский

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