A theoretical study of the atropodiastereomerism of Lenacapavir

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