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Computational Study of the Interactions between Antimalarial Chemotherapies with Folate Pathway Receptors and Telomerase Reverse Transcriptase

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Computational Chemistry 2021年第3期9卷 197-214页

作者： djogang lucie karelle Forlemu Neville Emadak Alphonse Njabon Njankwa Eric Issofa Patouossa Nenwa Justin Physical and Theoretical Chemistry Laboratory Faculty of Science University of Yaounde I Yaounde Cameroon Applied Inorganic Chemistry Laboratory Faculty of Science University of Yaounde I Yaounde Cameroon School of Science & Technology (Chemistry) Georgia Gwinnett College Lawrenceville USA

Malaria is a life-threatening disease responsible for half a million death annually, and with nearly half of the world’s population at risk. The rapid drop in observed cases of malaria in the last two decades has been due to a combination of preventive and therapeutic remedies. However, the absence of a vaccine, new antimalarial chemotherapies and increased parasitic resistance have led to a plateau of infections and renewed research interest in target human and Plasmodium (the malaria parasite) receptors and new drugs. In this study, the impact of mutation on the affinity on antimalarial drugs with the bifunctional enzyme complex, dihydrofolate reductase (DHFR) is explored. In addition, homology modeling is used to build the three-dimensional models of the enzymes Plasmodium telomerase reverse-transcriptase (pf-TERT) and Plasmodium dihydropteroate synthetase (pf-DHPS) to determine their affinity with antimalarial drugs. The interaction energies and stable complexes formed between these enzymes and antimalarial drugs (chloroquine, artemisinin, primaquine, pyrimethamine, sulfadoxine and pentamidine) were modelled using AutoDock vina. Our data indicate that pf-TERT and pf-DHPS form stable complexes with the antimalarial ligands with affinity ranging from 𕒸.0 to 𕒺.9 kcal/mol. The affinity with crystal structures of DHFR receptors was higher ranging from 𕒺.0 to 󔼒.0 kcal/mol. The affinity to DHFR also decreases with the mutation a confirmation of the source of resistance. The highest affinity interaction for all the receptors modeled is observed with Artemisinin a benchma

关键词： Malaria Binding Energy Dihydrofolate Reductase Dihydropteroate

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