A Combined 3D-QSAR, Pharmacophore Modelling, and Molecular Docking Study for Plastoquinone Analogues
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Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Ağrı İbrahim Çeçen University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, a set consisting of 39 compounds that are in the literature and carrying Plastoquinone analogues was investigated. The 3D-QSAR study was performed using a field-based method and Partial Least Square (PLS) regression analysis. The generated 3D-QSAR model has sufficient statistical significance and acceptable prediction power with the regression correlation coefficient (r2) at 0.97 and q2 = 0.4. The pharmacophore modelling was carried out and a four-point model (AHHR_3) was generated. Molecular docking was performed with the selected 1IEP protein and the RMSD value for the position of the ligands docked at the two identified active sites was obtained as 0.3669 Å and 0.5535 Å. Docking analysis revealed that the ABQ16 is the best docked ligand with a DockScore of -9.55, followed by AQ2, AQ6 and ABQ11 with scores of -8.56, -8.2 and -7.64, respectively. It was seen that hydrophobic interactions are dominate and the TYR253 residue is responsible for the pi-pi interaction with the aromatic ring.
Açıklama
Anahtar Kelimeler
Kaynak
Eastern Anatolian Journal of Science
Eastern Anatolian Journal of Science
Eastern Anatolian Journal of Science
WoS Q Değeri
Scopus Q Değeri
Cilt
8
Sayı
2
