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<p>Lenacapavir is the first HIV-1 capsid inhibitor approved for the treatment of multidrug-resistant HIV infections. Its mechanism of action and biannual dosing make it a promising therapy. The virus’s high mutation rate poses a constant risk of the emergence of capsid variants and mutations. Investigating the molecular regions that determine its antiviral activity using quantum physics is crucial. We constructed a quantum model of Lenacapavir using DFT, identifying reactive regions, their quantum mechanical characteristics, and <i>HOMO–LUMO</i> properties. We report for the first time on the reactive regions that confer its biological function as a capsid inhibitor. Our results offer theoretical insights that could guide future studies on resistance, functional cure strategies, and pharmacokinetics in specific populations, in relation to placental transfer and fetal exposure. These predictions highlight the need for specific research to validate their biological relevance.</p> Graphical abstract <p></p>

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Characterization of Lenacapavir by DFT: Evaluation of electronic properties and improvement of antiviral potential

  • 期刊论文

  • 发表日期：

    2026年3月23日

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  • Juan Carlos Santiago-Jiménez,
  • Gabriel Ramírez-Damaso,
  • Francisco Caballero,
  • Fray De Landa Castillo-Alvarado

摘要

Lenacapavir is the first HIV-1 capsid inhibitor approved for the treatment of multidrug-resistant HIV infections. Its mechanism of action and biannual dosing make it a promising therapy. The virus’s high mutation rate poses a constant risk of the emergence of capsid variants and mutations. Investigating the molecular regions that determine its antiviral activity using quantum physics is crucial. We constructed a quantum model of Lenacapavir using DFT, identifying reactive regions, their quantum mechanical characteristics, and HOMO–LUMO properties. We report for the first time on the reactive regions that confer its biological function as a capsid inhibitor. Our results offer theoretical insights that could guide future studies on resistance, functional cure strategies, and pharmacokinetics in specific populations, in relation to placental transfer and fetal exposure. These predictions highlight the need for specific research to validate their biological relevance.

Graphical abstract