DETERMINATION OF POTENTIAL MAIN BINDING SITES OF APIXABAN IN P38 MAPK TARGET PROTEIN BY MOLECULAR DOCKING ANALYSIS
DOI:
https://doi.org/10.5281/zenodo.19106406Anahtar Kelimeler:
Apixaban, Anticoagulant, Conformation, Molecular DockingÖzet
Apiksaban (C25H25N5O4), bir antikoagülan olarak inme ve sistemik emboliyi önlemede varfarinden üstün olduğu ve büyük randomize çalışmalara dayanarak önemli ölçüde daha az majör kanamaya neden olduğu gösterilmiştir. Bu çalışmada, ilk aşamada, Apixaban molekülünün konformasyonları PM3 kullanılarak konformasyonel analiz ile incelenmiştir. Tüm olası konformasyonlar arasında en düşük enerjiye sahip olan Apiksaban'ın en kararlı konformeri, molekülün hedef proteine moleküler kenetlenme analizinde başlangıç verisi olarak kullanılmıştır. p38 Mitojenle aktive olan protein kinaz proteini (p38 MAPK) iskemi sonrası miyokardiyal apoptotik sinyal iletim yolağında önemli bir rolü olduğundan, Apiksaban'ın p38 MAPK hedef proteinine kenetlenerek etkileşim mekanizmaları araştırılmıştır. Hedef proteinin Apiksaban ile etkileşen amino asit kalıntıları, etkileşim modları ve bağlanma afinitesi hesaplanmıştır.
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Telif Hakkı (c) 2026 International Journal of Sustainability
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