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<p>We report a concise, one-pot three-component synthesis of biologically relevant 1,2,3,4-tetrahydropyrimidinone carbonitriles from aryl aldehydes, ethyl 2-cyanoacetate, and urea, catalyzed by NiCl₂ (2&#xa0;mol%) in ethanol at room temperature. The method delivers isolated yields up to 95% under green conditions. Products were characterized by FT-IR, ¹H/¹³C NMR, and mass spectrometry. To rationalize structure and reactivity, DFT (B3LYP/6-311 + + G(d,2p)) calculations were performed. Frontier orbital analysis and MEP maps highlight electron-rich carbonyl/nitrile regions, as well as positive potential near N–H sites, in agreement with observed spectroscopic features. For a representative compound (4a), Electron Localization Function (ELF), Natural Bond Orbital (NBO), and RDG analyses further delineate bonding and weak interactions, and computed NMR chemical shifts show good agreement with experiment (coalesced NH in DMSO-d₆). Preliminary molecular docking and molecular dynamics simulations against selected protein targets provide qualitative insight into protein–ligand interactions for this scaffold. Overall, the protocol couples operational simplicity and benign media with supportive computation, offering an efficient entry to functionalized tetrahydropyrimidinone carbonitriles.</p> Graphical Abstract <p></p>

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Density Functional Theory (DFT), ADME, Molecular Docking and Molecular Dynamics Simulations of Synthesized 1,2,3,4-tetrahydropyrimidine Derivatives

  • 期刊论文

  • 发表日期：

    2026年2月21日

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  • Ravi Bansal,
  • Gajendra Kumar Inwati,
  • Pratibha Sharma,
  • Ashok Kumar,
  • Ruchi Bharti

摘要

We report a concise, one-pot three-component synthesis of biologically relevant 1,2,3,4-tetrahydropyrimidinone carbonitriles from aryl aldehydes, ethyl 2-cyanoacetate, and urea, catalyzed by NiCl₂ (2 mol%) in ethanol at room temperature. The method delivers isolated yields up to 95% under green conditions. Products were characterized by FT-IR, ¹H/¹³C NMR, and mass spectrometry. To rationalize structure and reactivity, DFT (B3LYP/6-311 + + G(d,2p)) calculations were performed. Frontier orbital analysis and MEP maps highlight electron-rich carbonyl/nitrile regions, as well as positive potential near N–H sites, in agreement with observed spectroscopic features. For a representative compound (4a), Electron Localization Function (ELF), Natural Bond Orbital (NBO), and RDG analyses further delineate bonding and weak interactions, and computed NMR chemical shifts show good agreement with experiment (coalesced NH in DMSO-d₆). Preliminary molecular docking and molecular dynamics simulations against selected protein targets provide qualitative insight into protein–ligand interactions for this scaffold. Overall, the protocol couples operational simplicity and benign media with supportive computation, offering an efficient entry to functionalized tetrahydropyrimidinone carbonitriles.

Graphical Abstract