3D-QSAR and Molecular Docking Analysis for Natural Aurone Derivatives as Anti-Malarial Agents

Abstract

Three-dimensional quantitative structure-activity relationships were studied on 35 natural aurone derivatives by the Topomer CoMFA method to establish the 3 D-QSAR models, and exerting potent affections as Qo site inhibitors in cytochrome b activity for anti-malaria. The cross-validated q² value of the Topmer CoMFA model = 0.539, the non-cross-validated r² = 0.793, $r_{\mathit{pred}}^2$ = 0.960, which revealed the model has good stability and predictability. The steric and electrostatic field visualization provided by the Topomer CoMFA model intuitively revealed the effects of different substituent structures. Using this information for molecule design, we theoretically obtained some new aurone derivatives as antimalarial drugs with higher activity. Furthermore, molecular docking was employed to explore the binding requirements between the ligands and the receptor protein. We obtained space relations by hydrogen bonds and hydrophobic interactions between aurone derivatives and the active site residues. The observations from these QSAR and molecular docking studies can be further used to design promising antimalarial drugs.

Keywords:

• 3D-QSAR
• drug design
• molecular docking
• virtual screening
• anti-malarial
• natural aurone derivatives

Disclosure statement

The authors declare that they have no conflict of interest.

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All data generated or analyzed during this study are included in the article.

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Additional information

Funding

This work was supported by the National Natural Science Funds of China (21475081), the Natural Science Foundation of Shaanxi Province of China (2019JM-237), and the Graduate Innovation Fund of Shaanxi University of Science and Technology.