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Anti-malarial, cytotoxicity and molecular docking studies of quinolinyl chalcones as potential anti-malarial agent

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Abstract

The quinolinyl chalcones series (A1–A14) were screened for antimalarial activity. According to in vitro antimalarial studies, many quinolinyl chalcones are potentially active against CQ-sensitive and resistance P. falciparum strains with no toxicity against Vero cell lines. The most active quinolinyl chalcones A4 (with IC50 0.031 μM) made a stable A4–heme complex with − 25 kcal/mole binding energy and also showed strong π–π interaction at 3.5 Å. Thus, the stable A4–heme complex formation suggested that these quinolinyl chalcones act as a blocker for heme polymerization. The docking results of quinolinyl chalcones with Pf-DHFR showed that the halogenated benzene part of quinolinyl chalcones made strong interaction with Pf-DHFR as compared to quinoline part. A strong A4–Pf-DHFR complex was formed with low binding energy (− 11.04 kcal/mole). The ADMET properties of quinolinyl chalcones were also studied. The in vivo antimalarial studies also confirmed the A4 as an active antimalarial agent.

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Authors and Affiliations

  1. Institute of Chemistry, University of the Punjab, P.O 54590, Lahore, Pakistan

    Asima Hameed, Ejaz Ahmed, Ahsan Sharif & Muhammad Imran Abdullah

  2. University of Science and Technology of China (USTC), 96 Jinzhai Road, Hefei, 230026, Anhui, People’s Republic of China

    Muhammad Imran Abdullah

  3. Sheikh Zayed Madical College & Hospital, Rahim Yar Khan, Pakistan

    Sara Masood

  4. Islam Madical College & Hospital, Gujranwala, Pakistan

    Sara Masood

  5. Fatima Memorial Hospital College of Medicine and Dentistry, Punjab, Pakistan

    Aamir Hameed

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  1. Asima Hameed
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  2. Sara Masood
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  3. Aamir Hameed
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  4. Ejaz Ahmed
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Correspondence to Ejaz Ahmed or Muhammad Imran Abdullah.

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Hameed, A., Masood, S., Hameed, A. et al. Anti-malarial, cytotoxicity and molecular docking studies of quinolinyl chalcones as potential anti-malarial agent. J Comput Aided Mol Des 33, 677–688 (2019). https://doi.org/10.1007/s10822-019-00210-2

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  • DOI: https://doi.org/10.1007/s10822-019-00210-2

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