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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: gaieta em. 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
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: gaieta em. 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
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: gaieta em. Mol Biotechnol. 2023 Jul 25. doi: 10.1007/s12033-023-00831-x. Online ahead of print. Mol Biotechnol. 2023. PMID: 37490200