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. 2023 Apr 13;13:6096. doi: 10.1038/s41598-023-33263-3

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Figure 7. — (A) Structures of HIV-1 LTR-III (top; PDB: 6H1K)³⁸ and LTR-IV (bottom; PDB: 2N4Y)⁵⁰ G4s as determined by NMR. The structures are coloured in a rainbow pattern from the 5′ terminus (blue) to the 3′ terminus (red). (B) Computationally predicted most stable poses of 6 and 12 (in sticks) in LTR-III (top row) and LTR-IV (bottom row). G4s are shown as a cartoon, two K+ ions as magenta spheres. The compounds/enantiomers are arranged from left to right: 6/P, 6/M, 12/P, 12/M. MM-GBSA binding free energies are shown in kcal/mol. For the enantiomer 6/M, binding to LTR-IV, the iso-energetic poses are shown to be stacked on the top and bottom of the G-quadruplex.