Abstract
Quantitative structure–activity relationship (QSAR) studies were performed on β-carboline derivatives for prediction of anticancer activity. The statistically significant 2D-QSAR model having r 2 = 0.726 and q 2 = 0.654 with pred_r 2 = 0.763 was developed by stepwise multiple linear regression method. In order to understand the structural requirement of these β-carboline derivatives, a ligand-based pharmacophore 3D-QSAR model was developed. The five-point pharmacophore hypothesis yielded a 3D-QSAR model with good partial least-square statistics results (r 2 = 0.73, Q ext 2 = 0.755, F = 67.5, SD = 0.245, RMSE = 0.241, Pearson-R = 0.883). A docking study revealed the binding orientations of these derivatives at the active site amino residues of DNA intercalate (PDB ID: 1D12). The results of 2D-QSAR, atom-based 3D-QSAR, and docking studies gave detailed structural insights as well as highlighted important binding features of β-carboline derivatives as anticancer agent which provided guidance for the rational design of novel potent anticancer agents.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.