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Rational-Based Discovery of Novel β-Carboline Derivatives as Potential Antimalarials: From In Silico Identification of Novel Targets to Inhibition of Experimental Cerebral Malaria.
Pathogens. 2022 Dec 13;11(12):1529. doi: 10.3390/pathogens11121529.
Pathogens. 2022.
PMID: 36558863
Free PMC article.
Structure-based drug design studies of the interactions of ent-kaurane diterpenes derived from Wedelia paludosa with the Plasmodium falciparum sarco/endoplasmic reticulum Ca²⁺-ATPase PfATP6.
Guimarães DS, Fonseca AL, Batista R, Comar Junior M, Oliveira AB, Taranto AG, Varotti Fde P.
Guimarães DS, et al.
Mem Inst Oswaldo Cruz. 2015 Apr;110(2):255-8. doi: 10.1590/0074-02760140415.
Mem Inst Oswaldo Cruz. 2015.
PMID: 25946251
Free PMC article.
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Docking, QM/MM, and molecular dynamics simulations of the hexose transporter from Plasmodium falciparum (PfHT).
Fonseca AL, Nunes RR, Braga VM, Comar M Jr, Alves RJ, Varotti Fde P, Taranto AG.
Fonseca AL, et al.
J Mol Graph Model. 2016 May;66:174-86. doi: 10.1016/j.jmgm.2016.03.015. Epub 2016 Apr 1.
J Mol Graph Model. 2016.
PMID: 27131282
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Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets.
Nunes RR, Costa MD, Santos BD, Fonseca AL, Ferreira LS, Chagas RC, Silva AM, Varotti FP, Taranto AG.
Nunes RR, et al.
Mem Inst Oswaldo Cruz. 2016 Dec;111(12):721-730. doi: 10.1590/0074-02760160207. Epub 2016 Nov 10.
Mem Inst Oswaldo Cruz. 2016.
PMID: 27982302
Free PMC article.
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Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments.
Nunes RR, Fonseca ALD, Pinto ACS, Maia EHB, Silva AMD, Varotti FP, Taranto AG.
Nunes RR, et al. Among authors: fonseca ald.
Mem Inst Oswaldo Cruz. 2019 Feb 25;114:e180465. doi: 10.1590/0074-02760180465.
Mem Inst Oswaldo Cruz. 2019.
PMID: 30810604
Free PMC article.
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In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity.
Krombauer GC, Guedes KS, Banfi FF, Nunes RR, Fonseca ALD, Siqueira EP, Bellei JCB, Scopel KKG, Varotti FP, Sanchez BAM.
Krombauer GC, et al. Among authors: fonseca ald.
Rev Soc Bras Med Trop. 2022 Sep 26;55:e0590. doi: 10.1590/0037-8682-0590-2022. eCollection 2022.
Rev Soc Bras Med Trop. 2022.
PMID: 36169491
Free PMC article.
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Antiplasmodial activity of coumarins isolated from Polygala boliviensis: in vitro and in silico studies.
da Silva DF, de Souza JL, da Costa DM, Costa DB Jr, Moreira POL, Fonseca ALD, Varotti FP, Cruz JN, Dos Santos CBR, Alves CQ, Leite FHA, Brandão HN.
da Silva DF, et al. Among authors: fonseca ald.
J Biomol Struct Dyn. 2023;41(22):13383-13403. doi: 10.1080/07391102.2023.2173295. Epub 2023 Feb 6.
J Biomol Struct Dyn. 2023.
PMID: 36744465
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