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ILCPA > ILCPA Volume 85 > Molecular Docking and QSAR Study of Chalcone and...
Molecular Docking and QSAR Study of Chalcone and Pyrimidine Derivatives as Potent Anti-Malarial Agents against <i>Plasmodium falciparum</i>
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Molecular Docking and QSAR Study of Chalcone and Pyrimidine Derivatives as Potent Anti-Malarial Agents against Plasmodium falciparum

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Abstract:

A data set of chalcone and pyrimidine derivatives with anti-malarial activity against Plasmodium falciparum was employed in investigating the quantitative structure-activity relationship (QSAR). Molecular docking study was performed for plasmodium falciparum dihydrofolate reductase (PfDHFR-TS). Genetic function approximation (GFA) technique was used to identify the descriptors that have influence on anti-malarial activity. The most influencing molecular descriptors identified include thermodynamics, structural and physical descriptors. Generated model was found to be good based on correlation coefficient, LOF, rm2 and rcv2 values. Nrotb, solubility, polarizibility may have negative influence on antimalarial activity or play an important role in growth inhibition of Plasmodium falciparum. The QSAR models so constructed provide fruitful insights for the future development of anti-malarial agents.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 85)
Pages:
23-34
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.85.23
Citation:
D. J. Christian et al., "Molecular Docking and QSAR Study of Chalcone and Pyrimidine Derivatives as Potent Anti-Malarial Agents against Plasmodium falciparum", International Letters of Chemistry, Physics and Astronomy, Vol. 85, pp. 23-34, 2020
Online since:
December 2020
Authors:
Dayena J. Christian, Rajesh H. Vekariya, Kinjal D. Patel, Dhanji P. Rajani, Smita D. Rajani, Kailash Parmar, Mahesh T. Chhabaria, Hitesh D. Patel
Keywords:
Antimalarial Activity, Chalcone Derivatives, Molecular Docking, Plasmodium falciparum, Pyrimidine Derivatives, QSAR
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Distribution:
Open Access

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This work is licensed under a
Creative Commons Attribution 4.0 International License

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