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<p>The emergence of drug-resistant bacterial strains has made cholera an imminent threat to health. Addressing this challenge requires an exploration of new alternative medicines. In this work, density functional theory at B3LYP/6-311G (d, p) was employed to examine the effect of solvents on 4-(((<i>cis</i>)-4-aminocyclohexyl) amino)-<i>N</i>-(3-(methyl sulfonyl) phenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (AMDC) reactivity and spectral details. The reactivity of AMDC was shown to be solvent-dependent. The highest energy gap of 4.504&#xa0;eV was found for AMDC in water, while other phases: Ethanol and gas phase had lesser energy gaps of 4.500&#xa0;eV, 4.354&#xa0;eV respectively showing degrees of stability and reactivity under different solvents. The suitability of AMDC as a potential <i>Vibrio cholerae</i> inhibitor was then evaluated using the ADMET parameters and results showed that AMDC fulfilled Lipinski’s rule and is therefore drug-like. Significant binding affinity scores were obtained from molecular docking studies against <i>Vibrio cholera</i> proteins (PDB ID: 3GBG and 6EHB), with 3GBG showing a stronger interaction (−9.4&#xa0;kcal/mol). The observations from this research provided important information on AMDC’s reactivity and inhibiting potential, making it an option for more investigation in the hunt for efficient cholera treatments.</p>

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Theoretical investigation of solvent effects on reactivity, spectroscopic properties, and inhibitory potential of a dihydropyridine derivative against Vibrio cholorae: DFT, molecular docking and pharmacokinetics evaluation

  • 期刊论文

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  • 发表日期：

    2025年5月13日

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  • Israel A. Ekoro,
  • Justina I. Mbonu,
  • Christiana E. Ogwuche,
  • Sabina C. Agu,
  • Hamzah A. Bawa

摘要

The emergence of drug-resistant bacterial strains has made cholera an imminent threat to health. Addressing this challenge requires an exploration of new alternative medicines. In this work, density functional theory at B3LYP/6-311G (d, p) was employed to examine the effect of solvents on 4-(((cis)-4-aminocyclohexyl) amino)-N-(3-(methyl sulfonyl) phenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (AMDC) reactivity and spectral details. The reactivity of AMDC was shown to be solvent-dependent. The highest energy gap of 4.504 eV was found for AMDC in water, while other phases: Ethanol and gas phase had lesser energy gaps of 4.500 eV, 4.354 eV respectively showing degrees of stability and reactivity under different solvents. The suitability of AMDC as a potential Vibrio cholerae inhibitor was then evaluated using the ADMET parameters and results showed that AMDC fulfilled Lipinski’s rule and is therefore drug-like. Significant binding affinity scores were obtained from molecular docking studies against Vibrio cholera proteins (PDB ID: 3GBG and 6EHB), with 3GBG showing a stronger interaction (−9.4 kcal/mol). The observations from this research provided important information on AMDC’s reactivity and inhibiting potential, making it an option for more investigation in the hunt for efficient cholera treatments.