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Abstract <p><b>Objective:</b> This study aims to design, synthesize, and evaluate novel compounds for the inhibition of α-amylase and α-glucosidase enzymes, with potential applications in enzyme inhibition and antimicrobial therapy. A multidisciplinary approach was employed, integrating molecular docking, <i>in vitro</i> inhibitory assays, and Density Functional Theory (DFT) analysis. <b>Methods:</b> A series of compounds were synthesized and characterized using NMR, IR spectroscopy, and mass spectrometry. Structural modifications were made to enhance enzyme inhibition. Molecular docking, <i>in vitro</i> assays, and structure-activity relationship (SAR) analysis were conducted to assess the relationship between structure and inhibitory activity. <b>Results and Discussion:</b> Molecular docking and SAR analysis revealed that a 3-chloro substituted compound exhibited the strongest inhibition of α-amylase, while a 2-bromo substituted compound was identified as the most potent inhibitor of α-glucosidase. These findings were confirmed by <i>in vitro</i> assays. DFT analysis supported the stability and reactivity of the compounds, and ADME profiling indicated favorable pharmacokinetic properties. <b>Conclusions:</b> This study identified two promising enzyme inhibitors, providing insights for the development of novel therapeutic agents targeting enzyme-related diseases.</p>

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Exploring Synthesis, DFT Characterization, and Molecular Docking of β-Naphthol Derivatives: Investigating Dual Enzyme Inhibition and Antimicrobial Potential with ADMET Profiling

  • 期刊论文

  • 发表日期：

    2025年4月6日

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  • Janaki H. Chauhan,
  • Bhavesh L. Dodiya,
  • Haresh K. Ram

摘要

Abstract

Objective: This study aims to design, synthesize, and evaluate novel compounds for the inhibition of α-amylase and α-glucosidase enzymes, with potential applications in enzyme inhibition and antimicrobial therapy. A multidisciplinary approach was employed, integrating molecular docking, in vitro inhibitory assays, and Density Functional Theory (DFT) analysis. Methods: A series of compounds were synthesized and characterized using NMR, IR spectroscopy, and mass spectrometry. Structural modifications were made to enhance enzyme inhibition. Molecular docking, in vitro assays, and structure-activity relationship (SAR) analysis were conducted to assess the relationship between structure and inhibitory activity. Results and Discussion: Molecular docking and SAR analysis revealed that a 3-chloro substituted compound exhibited the strongest inhibition of α-amylase, while a 2-bromo substituted compound was identified as the most potent inhibitor of α-glucosidase. These findings were confirmed by in vitro assays. DFT analysis supported the stability and reactivity of the compounds, and ADME profiling indicated favorable pharmacokinetic properties. Conclusions: This study identified two promising enzyme inhibitors, providing insights for the development of novel therapeutic agents targeting enzyme-related diseases.