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NOT Open Access | Discovery of traditional Chinese medicine derived compounds as wild type and mutant Plasmodium falciparum dihydrofolate reductase inhibitors: Induced fit docking and ADME studies

August 3, 2020 - 15:34 -- NOT Open Access
Iwaloye O, Elekofehinti OO, Kikiowo B, Fadipe TM, Akinjiyan MO, Ariyo EO, Aiyeku OO, Adewumi NA
Curr Drug Discov Technol. 2020 Jul 29

In a bid to come up with effective compounds as inhibitors in antimalarial treatment, we built a library containing about 2,000 traditional Chinese medicine(TCM)-derived compounds retrieved from TCM Data-base@Taiwan. The active sites of both the wild type and mutant Plasmodium falciparum dihydrofolate reductase (pfDHFR) were explored using computational tools. pfDHFR, one of the prime drug targets in the prevention of malaria infection induced by the female anopheles mosquito has continued to coffer resistance to drugs (antifolates) due to mutation in some of the key amino acid residues crucial for its inhibition.

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