Future medicinal chemistry · 2026
Neurotransmitter & precursor to the neurotransmitter linked lawsone derivatives: design, synthesis, molecular docking, and evaluation of antidiabetic potential.
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Monica S, Kavitha Rani P R, Hari Prasad S
Аннотация
AIMS: Type 2 diabetes mellitus (T2DM) is an increasingly prevalent worldwide health problem, and new antidiabetic agents are needed to address the limitations of current therapies. The research aims to create and assess hybrid compounds based on lawsone that contain neurochemical frameworks as potential agents for treating T2DM.
PATIENTS AND METHODS/MATERIALS AND METHODS: Hydroxy naphthoquinone-based hybrids were synthesized using dopamine and tryptophan and characterized by spectral techniques. Density Functional Theory (DFT/B3LYP) calculations were performed to analyze molecular geometry, electrostatic potential, and spectral properties. Antioxidant activity was assessed for reactive oxygen species (ROS) scavenging. Drug-likeness was predicted using SwissADME. Molecular docking was conducted against α-amylase (PDB: 4W93) and α-glucosidase (PDB: 2ZE0), followed by in vitro enzyme inhibition assays using acarbose as a reference.
RESULTS: Hybrids demonstrated impressive antioxidant properties as well as acceptable pharmacokinetics. Using docking studies, it is clear that hybrids bind stably to the active sites of enzymes based on important interactive forces. Additionally, both hybrids were found to inhibit α-amylase and α-glucosidase in vitro, where inhibiting both acted in a dose-dependent manner.
CONCLUSIONS: Hybrids that are derived from lawsone show promise for being multifunctional agents for treating diabetes, and they should be evaluated further in preclinical development.
PATIENTS AND METHODS/MATERIALS AND METHODS: Hydroxy naphthoquinone-based hybrids were synthesized using dopamine and tryptophan and characterized by spectral techniques. Density Functional Theory (DFT/B3LYP) calculations were performed to analyze molecular geometry, electrostatic potential, and spectral properties. Antioxidant activity was assessed for reactive oxygen species (ROS) scavenging. Drug-likeness was predicted using SwissADME. Molecular docking was conducted against α-amylase (PDB: 4W93) and α-glucosidase (PDB: 2ZE0), followed by in vitro enzyme inhibition assays using acarbose as a reference.
RESULTS: Hybrids demonstrated impressive antioxidant properties as well as acceptable pharmacokinetics. Using docking studies, it is clear that hybrids bind stably to the active sites of enzymes based on important interactive forces. Additionally, both hybrids were found to inhibit α-amylase and α-glucosidase in vitro, where inhibiting both acted in a dose-dependent manner.
CONCLUSIONS: Hybrids that are derived from lawsone show promise for being multifunctional agents for treating diabetes, and they should be evaluated further in preclinical development.