In silico docking studies of bioactive natural plant products as putative DHFR antagonists

In a bid to come up with effective natural plant product-based antagonist in antimalarial chemotherapy, we have built an in-house library of 185 compounds. The binding site of Plasmodium wild-type DHFR (1J3I) was explored computationally using AutoDock. The top-screened compounds revealed some novel scaffolds, relative to the general folate template, with micromolar to nanomolar inhibition constants. Further structural optimization subjected to the actual synthesis of these inhibitors can improve their efficacy as better candidates in the drug design pipeline.

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