A Combined 3D-QSAR, Pharmacophore Modelling, and Molecular Docking Study for Plastoquinone Analogues

Authors : Mehmet ÇINAR

Pages : 6-30

View : 59 | Download : 5

Publication Date : 2022-12-15

Article Type : Research Paper

Abstract :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 insert ignore into journalissuearticles values(PLS); regression analysis. The generated 3D-QSAR model has sufficient statistical significance and acceptable prediction power with the regression correlation coefficient insert ignore into journalissuearticles values(r2); at 0.97 and q2 = 0.4. The pharmacophore modelling was carried out and a four-point model insert ignore into journalissuearticles values(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.
Keywords : Plastoquinone Analogues, 3D QSAR, Pharmacophore Modelling, Molecular Docking, Charge Density

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