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The study of potential dual behavior in pharmaceutical compounds presents an opportunity for the use of drugs that have lost notable activity against a disease or pathogen. For this reason, a library of antiretroviral compounds developed since 2000 was studied, which groups together the six categories used worldwide, most of which are used to combat the Human Immunodeficiency Virus (HIV). It was contrasted with the enzyme Factor Xa (FXa) from the Protein Data Bank (PDB) 2W26, which, due to its high resolution and association with the gold standard Rivaroxaban, allowed us to model the active site cavity in a well-known and referenced manner. Through molecular docking, it was surprisingly found that the compounds Fostemsavir and Indinavir had more similar ligand-enzyme binding energies than the gold standards Apixaban and Rivaroxaban, suggesting they may be potential compounds with activity against FXa. By generating images that show compounds in their most stable conformer at the active site, we can better explain their affinity with the drug target. Computational chemistry tools are essential for this study, as they have historically enabled us to surpass the limitations of well-known combinatorial chemistry. This work optimizes resources and rationally designs drugs, specifically recycling compounds that had other purposes. This study will contribute to the medical, biochemical, and chemical sciences, supporting subsequent in vitro and in vivo studies, as well as future experimental trials in humans.

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Computational Chemical Comparison of the Potential Dual Effect of Antiretroviral Compounds vs. FXa on the Human Coagulation Cascade

  • 会议论文

  • 发表日期：

    2026年

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  • Fabián Santana-Romo,
  • Rolando Salazar-Paredes,
  • Carlos Navas-Cárdenas,
  • Jonathan Sayavedra-Delgado,
  • Cristina Almeida-Naranjo

摘要

The study of potential dual behavior in pharmaceutical compounds presents an opportunity for the use of drugs that have lost notable activity against a disease or pathogen. For this reason, a library of antiretroviral compounds developed since 2000 was studied, which groups together the six categories used worldwide, most of which are used to combat the Human Immunodeficiency Virus (HIV). It was contrasted with the enzyme Factor Xa (FXa) from the Protein Data Bank (PDB) 2W26, which, due to its high resolution and association with the gold standard Rivaroxaban, allowed us to model the active site cavity in a well-known and referenced manner. Through molecular docking, it was surprisingly found that the compounds Fostemsavir and Indinavir had more similar ligand-enzyme binding energies than the gold standards Apixaban and Rivaroxaban, suggesting they may be potential compounds with activity against FXa. By generating images that show compounds in their most stable conformer at the active site, we can better explain their affinity with the drug target. Computational chemistry tools are essential for this study, as they have historically enabled us to surpass the limitations of well-known combinatorial chemistry. This work optimizes resources and rationally designs drugs, specifically recycling compounds that had other purposes. This study will contribute to the medical, biochemical, and chemical sciences, supporting subsequent in vitro and in vivo studies, as well as future experimental trials in humans.