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<p>Efavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational evaluations using DFT at the B3LYP/6 − 311 + + G(d, p) theoretical approach. The dimer was created from the monomer by intermolecular hydrogen bonding N–H…O, and it’s electronic, structural, and reactivity properties were compared to those of the monomer. The quantification of intermolecular interactions and mechanical strength has been obtained from the Hirshfeld surface analysis. The red spots seen at the hydrogen of the NH group and the oxygen of the C=O group in the Hirshfeld surface justified the intermolecular hydrogen bonding in crystal packing. The red spots seen at the hydrogen of the NH group and the oxygen of the C=O group in the Hirshfeld surface justified the intermolecular hydrogen bonding in crystal packing. The intermolecular hydrogen bonding interaction in the dimer is illustrated by the quantum theory of atoms in molecule analysis and interaction energy evaluated to be − 16.27&#xa0;kcal/mol. The maximum positive potential of 51.51&#xa0;kcal/mol is associated with H28, while the lowest potential of − 40.52&#xa0;kcal/mol is related to O30 in the monomer, as revealed from the molecular electrostatic potential surface analysis. This result suggests that the (NH) and (C = O) groups in efavirenz are ideal sites for intermolecular interactions, contributing to its biological activity.</p> Graphical abstract <p></p>

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Elucidation of molecular structure and electronic properties of efavirenz monomer and dimer using DFT and Hirshfeld surface analysis

  • 期刊论文

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  • 发表日期：

    2025年12月29日

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  • Tirth Raj Paneru,
  • Poonam Tandon,
  • Bhawani Datt Joshi

摘要

Efavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational evaluations using DFT at the B3LYP/6 − 311 + + G(d, p) theoretical approach. The dimer was created from the monomer by intermolecular hydrogen bonding N–H…O, and it’s electronic, structural, and reactivity properties were compared to those of the monomer. The quantification of intermolecular interactions and mechanical strength has been obtained from the Hirshfeld surface analysis. The red spots seen at the hydrogen of the NH group and the oxygen of the C=O group in the Hirshfeld surface justified the intermolecular hydrogen bonding in crystal packing. The red spots seen at the hydrogen of the NH group and the oxygen of the C=O group in the Hirshfeld surface justified the intermolecular hydrogen bonding in crystal packing. The intermolecular hydrogen bonding interaction in the dimer is illustrated by the quantum theory of atoms in molecule analysis and interaction energy evaluated to be − 16.27 kcal/mol. The maximum positive potential of 51.51 kcal/mol is associated with H28, while the lowest potential of − 40.52 kcal/mol is related to O30 in the monomer, as revealed from the molecular electrostatic potential surface analysis. This result suggests that the (NH) and (C = O) groups in efavirenz are ideal sites for intermolecular interactions, contributing to its biological activity.

Graphical abstract