VIRTUAL SCREENING STRATEGY FOR IDENTIFYING NEW SMALL-MOLECULE ANTAGONISTS OF INTEGRIN αIIbβ3
Aim. To develop an optimal strategy for identifying new small-molecule antagonists of integrin αIIbβ3 using virtual screening. Methods. Molecular modeling. Results. The 7TMZ-based model demonstrated high classification accuracy (receiver operating characteristic area under the curve (ROC AUC):...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
National Academy of Sciences of Ukraine, Palladin Institute of Biochemistry
2025-04-01
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| Series: | Biotechnologia Acta |
| Subjects: | |
| Online Access: | https://biotechnology.kiev.ua/images/BTA/2025/2_2025/Chuk2_2025%20.pdf |
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| Summary: | Aim. To develop an optimal strategy for identifying new small-molecule antagonists of integrin αIIbβ3 using virtual screening.
Methods. Molecular modeling.
Results. The 7TMZ-based model demonstrated high classification accuracy (receiver operating characteristic area under the curve (ROC AUC): 84.285) and pose reproducibility (root mean square deviation (RMSD): 0.326 Å). The 3T3M-based model demonstrated high pose reproducibility (RMSD of 0.218 Å for RUC2 and 0.254 Å for RUC1).
Conclusions. Two virtual screening models were developed to identify integrin αIIbβ3 antagonists that do not induce receptor unfolding. Preliminary evaluation suggests their strong potential in selecting active compounds. |
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| ISSN: | 2410-7751 2410-776X |