Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies |
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| Authors: | Phornphimon Maitarad Patchreenart Saparpakorn Sumalee Kamchonwongpaisan Bongkoch Tarnchompoo Yongyuth Yuthavong |
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| Affiliation: | National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Pathumthani, 12120, Thailand |
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| Abstract: | Comparative molecular field analysis (CoMFA) was performed on twenty-three pyrimethamine (pyr) derivatives active against quadruple mutant type (Asn51Ile, Cys59Arg, Ser108Asn, Ile164Leu) dihydrofolate reductase of Plasmodium falcipaarum (PfDHFR). The represented CoMFA models were evaluated based on the various three different probe atoms, Csp3 (+1), Osp3 ( ? 1) and H (+1), resulting in the best model with combined three types of probe atoms. The statistical results were    | |
| Keywords: | Dihydrofolate reductae pyrimethamine CoMFA quantum chemical calculations |
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