Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods
Küçük Resim Yok
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific Publ Co Pte Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the interactions of 7 commercially available BCR-ABL tyrosine kinase enzyme inhibitors with amino acids in the active site of the relevant enzyme were investigated quantum mechanically. Here a per-residue study was carried out. Interaction energies were calculated by using the coordinates of the critical residues in the binding site of the enzyme and the drug molecules docked in this region. DFT methods were used during the QM processes. All interaction energies were calculated via M06-2X functional and 6-31G (d,p) basis set in vacuum. Based on the results obtained, it was tried to be determined which of the important residues in the binding cavity of the enzyme could better interact with the examined ligands. It is thought that this study may contribute to the development of tyrosine kinase enzyme inhibitors. In this study the interactions of some commercial molecules in the tyrosine kinase enzyme have been investigated. Interactions of these ligands with critical aminoacids have been calculated by DFT method. Residues that may be important in binding were examined by per-residue study.
Açıklama
Anahtar Kelimeler
Tyrosine Kinase, Anticancer, Docking, Quantum Mechanics, Per-Residue, Derivatives, Inhibitor, Discovery, Docking
Kaynak
Journal of Computational Biophysics and Chemistry
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
20
Sayı
4
