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<p>This paper presents a theoretical study of Lenacapavir, a promising drug for HIV prevention, with the dual objective of reproducing experimental results of the <i>R</i>a and predicting the properties of the less stable atropodiastereomer, <i>S</i>a. The experimental data considered include X-ray crystal structures and electron microscopy structures of Lenacapavir bound within capsid subunits (CA, p24 proteins), <sup>1</sup>H and <sup>13</sup>C NMR chemical shifts, and energetic parameters. In addition, the study aims to predict structural properties -particularly geometric features- of the less stable <i>S</i>a atropodiastereomer.</p>

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A theoretical study of the atropodiastereomerism of Lenacapavir

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月24日

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  • Ibon Alkorta,
  • José Elguero

摘要

This paper presents a theoretical study of Lenacapavir, a promising drug for HIV prevention, with the dual objective of reproducing experimental results of the Ra and predicting the properties of the less stable atropodiastereomer, Sa. The experimental data considered include X-ray crystal structures and electron microscopy structures of Lenacapavir bound within capsid subunits (CA, p24 proteins), 1H and 13C NMR chemical shifts, and energetic parameters. In addition, the study aims to predict structural properties -particularly geometric features- of the less stable Sa atropodiastereomer.