In vitro characterization, structural optimization and in silico pharmacophore modeling of a new antiplasmodial chemotype
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Data di Pubblicazione:
2019
Citazione:
In vitro characterization, structural optimization and in silico pharmacophore modeling of a new antiplasmodial chemotype / I. Bassanini, S. Parapini, N. Basilico, D. Taramelli, S. Romeo. ((Intervento presentato al 26. convegno National meeting on medicinal chemistry tenutosi a Milano nel 2019.
Abstract:
Malaria is the most common parasitic disease worldwide, and the third deadliest infection after HIV and tuberculosis. Due to the risk of diffusion of artemisinin resistance in Africa, new drugs for ensuring efficacious antimalarial treatment are urgently needed. In one of our previous communications, we reported the discovery of a new 4,4’-oxybisbenzoic acid-based chemotype with promising antimalarial activity against both CQ-sensitive and CQ-resistant P. falciparum (Pf) strains.1 Here, we present our exploration of the structural requirements for the inhibition of Pf growth by this new chemotype through a detailed SAR investigation focused, also, on the improvement of its drug-likeness parameters. Our investigation led to the identification of the potent antiplasmodial compound, DC18. An in silico analysis was run to build a pharmacophore model for this new, still target-less, antiplasmodial chemotype.
Tipologia IRIS:
14 - Intervento a convegno non pubblicato
Elenco autori:
I. Bassanini, S. Parapini, N. Basilico, D. Taramelli, S. Romeo
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