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Naphthoquinones biflorin and bis-biflorin (Capraria biflora) as possible inhibitors of the fungus Candida auris polymerase: molecular docking, molecular dynamics, MM/GBSA calculations and in silico drug-likeness study.
J Biomol Struct Dyn. 2023;41(21):11564-11577. doi: 10.1080/07391102.2022.2163702. Epub 2023 Jan 4.
J Biomol Struct Dyn. 2023.
PMID: 36597918
Combined study of docking and molecular dynamics against DNV-3 SN1 protein by bixinoids.
da Fonseca AM, Soares NB, Meirú MIL, Colares RP, Neto MM, Sobrinho ACN, Dos Santos HS, Marinho ES.
da Fonseca AM, et al. Among authors: colares rp.
J Biomol Struct Dyn. 2023 Jul;41(10):4549-4559. doi: 10.1080/07391102.2022.2070282. Epub 2022 May 5.
J Biomol Struct Dyn. 2023.
PMID: 35510585
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Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations.
da Fonseca AM, Luthierre Gama Cavalcante A, Mendes AMDS, da Silva FDFC, Ferreira DCL, Ribeiro PRV, Dos Santos JCS, Dos Santos HS, Gaieta EM, Marinho GS, Colares RP, Marinho ES.
da Fonseca AM, et al. Among authors: colares rp.
J Biomol Struct Dyn. 2023 Nov;41(19):9282-9296. doi: 10.1080/07391102.2022.2141883. Epub 2022 Nov 3.
J Biomol Struct Dyn. 2023.
PMID: 36326114
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The search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence.
da Fonseca AM, Cabongo SQ, Caluaco BJ, Colares RP, Fernandes CFC, Dos Santos HS, de Lima-Neto P, Marinho ES.
da Fonseca AM, et al. Among authors: colares rp.
J Biomol Struct Dyn. 2023 Nov;41(19):9890-9906. doi: 10.1080/07391102.2022.2148128. Epub 2022 Nov 24.
J Biomol Struct Dyn. 2023.
PMID: 36420665
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Isolation, characterization and in silico study of propenamide alkaloids from Hymenoepmecis bicolor poison against active μ-opioid receptor.
Marques da Fonseca A, Freire da Silva A, Barbosa da Silva FL, Caluaco BJ, Gaieta EM, Nunes da Rocha M, Colares RP, Sobczak JF, Marinho GS, Dos Santos HS, Marinho ES.
Marques da Fonseca A, et al. Among authors: colares rp.
J Biomol Struct Dyn. 2023;41(24):14621-14637. doi: 10.1080/07391102.2023.2183043. Epub 2023 Feb 23.
J Biomol Struct Dyn. 2023.
PMID: 36815273
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Screening of Potential Inhibitors Targeting the Main Protease Structure of SARS-CoV-2 via Molecular Docking, and Approach with Molecular Dynamics, RMSD, RMSF, H-Bond, SASA and MMGBSA.
da Fonseca AM, Caluaco BJ, Madureira JMC, Cabongo SQ, Gaieta EM, Djata F, Colares RP, Neto MM, Fernandes CFC, Marinho GS, Dos Santos HS, Marinho ES.
da Fonseca AM, et al. Among authors: colares rp.
Mol Biotechnol. 2023 Jul 25. doi: 10.1007/s12033-023-00831-x. Online ahead of print.
Mol Biotechnol. 2023.
PMID: 37490200
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