Abstract
A series of fused heterocycle xanthene-appended quinoline 6a–n was successfully synthesized with regioselectivity and characterized using IR, 1H NMR, 13C NMR, and mass spectral data. Molecular docking was performed to find the binding efficacy of all these newly synthesized compounds towards thirteen antimalarial drug targets. Molecular dynamics simulation was carried out to predict the stability of the ligand-bound complex in a solvent medium. Blind and site-directed docking with compounds 6a–n against 13 drug targets revealed most of the ligands to have a good binding affinity with the targets. Analysis on the basis of binding energy, binding modalities of the ligands, intermolecular interactions, and pharmacophore, we identified only one of the ligand–receptor complexes to provide better results. Molecular dynamic simulation of the selected receptor–ligand complex revealed that the synthesized compound had a better binding affinity with the receptor than the native ligand complex. Further analysis of the synthesized ligand in the laboratory may prove promising results in the search for potential antimalarial drugs.
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The authors thank the management of Vellore Institute of Technology and Marudhar Kesari Jain college for Women for providing the facilities and encouragement to carry out this work.
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Jesu Jaya Sudan, R., Lesitha Jeeva Kumari, J., Iniyavan, P. et al. Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets. Mol Divers 27, 709–727 (2023). https://doi.org/10.1007/s11030-022-10450-4
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DOI: https://doi.org/10.1007/s11030-022-10450-4