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<p>In this study, the structural, electronic, and pharmacological properties of (1,1'-Biphenyl)-4-yl 3,3-dimethyl-2-oxobutanoate (BPDMOB) were systematically explored using experimental and computational approaches. Density Functional Theory (DFT) calculations at the B3LYP/6–311 + + G(d,p) level were employed to optimize molecular geometry and evaluate frontier molecular orbitals (FMOs), electron density distribution, and molecular reactivity. Vibrational analysis using FT-IR and Raman spectroscopy confirmed the presence of characteristic functional groups. Electrostatic potential (ESP) mapping, Electron Localization Function (ELF), and Localized Orbital Locator (LOL) analyses revealed charge distribution and reactive sites. Protein–Ligand Interaction Analysis simulations confirmed effective binding potential of BPDMOB with penicillin-binding proteins (PBPs), suggesting its potential as an antibacterial agent. ADMET predictions further supported its drug-likeness and pharmacokinetic properties. These findings underscore the therapeutic relevance of BPDMOB and provide a foundation for its future pharmaceutical applications.</p>

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Integrated experimental and theoretical investigation of BPDMOB: structural elucidation, electron density mapping, and antibacterial potential via penicillin-binding protein targeting

  • 期刊论文

  • 发表日期：

    2025年6月21日

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  • Kumaran Manogaran,
  • T. Sivaranjani,
  • Periandy Sengeny,
  • T. Jayavarthanan

摘要

In this study, the structural, electronic, and pharmacological properties of (1,1'-Biphenyl)-4-yl 3,3-dimethyl-2-oxobutanoate (BPDMOB) were systematically explored using experimental and computational approaches. Density Functional Theory (DFT) calculations at the B3LYP/6–311 + + G(d,p) level were employed to optimize molecular geometry and evaluate frontier molecular orbitals (FMOs), electron density distribution, and molecular reactivity. Vibrational analysis using FT-IR and Raman spectroscopy confirmed the presence of characteristic functional groups. Electrostatic potential (ESP) mapping, Electron Localization Function (ELF), and Localized Orbital Locator (LOL) analyses revealed charge distribution and reactive sites. Protein–Ligand Interaction Analysis simulations confirmed effective binding potential of BPDMOB with penicillin-binding proteins (PBPs), suggesting its potential as an antibacterial agent. ADMET predictions further supported its drug-likeness and pharmacokinetic properties. These findings underscore the therapeutic relevance of BPDMOB and provide a foundation for its future pharmaceutical applications.