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Rational Design of Novel Isosteviol-Derived Factor Xa Inhibitors Using Integrated QSAR, Molecular Docking, Molecular
Paweł Gordon1, Łukasz Szeleszczuk2, Małgorzata Lasota3
1University of Health Sciences in Bydgoszcz, Jagiellońska 4 Str., 85-067 Bydgoszcz, Poland.
Biology
|July 28, 2026
Summary
This study developed a predictive QSAR model for isosteviol-derived Factor Xa inhibitors, identifying promising candidates through integrated computational approaches for anticoagulant drug design.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Pharmacology
Background:
- Factor Xa (FXa) is a key target for developing new anticoagulant and antithrombotic drugs.
- Isosteviol derivatives have shown potential as FXa inhibitors.
Purpose of the Study:
- To develop a predictive Quantitative Structure-Activity Relationship (QSAR) model for isosteviol-derived FXa inhibitors.
- To design and prioritize novel FXa inhibitors using a combination of QSAR and receptor-based simulations.
Main Methods:
- Geometry optimization and descriptor calculation for isosteviol analogs.
- Development of a Random Forest-based QSAR model.
- Molecular docking, molecular dynamics, MM/GBSA, and ADMET/toxicity profiling of designed compounds.
Main Results:
- A QSAR model with excellent predictive ability (R² = 0.929, Q²_LOO = 0.865) was established.
- Receptor-based analyses identified ISV-M19, ISV-M04, and ISV-M06 as superior candidates over ISV-M20.
- ADMET/toxicity screening confirmed the favorable profile of ISV-M19, ISV-M04, and ISV-M06.
Conclusions:
- Integrating QSAR modeling with receptor-based simulations and ADMET/toxicity filtering offers a balanced strategy for designing FXa inhibitors.
- ISV-M19, ISV-M04, and ISV-M06 represent promising novel isosteviol-derived FXa inhibitors with favorable predicted properties.
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