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Abstract
In this study, the correlation between chemical structures and various parameters such as steric effects and electrostatic interactions to the inhibitory activities of quinolinyl chalcone derivatives is derived to identify the key structural elements required in the rational design of potent and novel anti-malarial compounds. The molecular docking simulations and Comparative Molecular Field Analysis (CoMFA) are carried out on 38 chalcones derivatives using Plasmodium falciparum lactate dehydrogenase (PfLDH) as potential target. Surflex-dock is used to determine the probable binding conformations of all the compounds at the active site of pfLDH and to identify the hydrogen bonding interactions which could be used to alter the inhibitory activities. The CoMFA model has provided statistically significant results with the cross-validated correlation coefficient (q2) of .850 and the non-cross-validated correlation coefficient (r2) of .912. Standard error of estimation (SEE) is .280 and the optimum number of component is five. The predictive ability of the resultant model is evaluated using a test set comprising of 13 molecules and the predicted r2 value is .885. The results provide valuable insight for optimization of quinolinyl chalcone derivatives for better anti-malarial therapy.
Acknowledgements
We would like to thank the management of VIT University for providing us the necessary facilities to carry out this research project.
Funding
Dr Anand Anbarasu gratefully acknowledges the Indian Council of Medical Research (ICMR), Government of India Agency for the research [grant number IRIS ID: 2011-03260] to carry out this research. P. Lavanya thanks ICMR for the research fellowship through the ICMR [grant number IRIS ID: 2011-03260].