Gonçalves AS - Search Results

1

Biodegradation of Organophosphorus Compounds Predicted by Enzymatic Process Using Molecular Modelling and Observed in Soil Samples Through Analytical Techniques and Microbiological Analysis: A Comparison.

Cardozo M, de Almeida JSFD, Cavalcante SFA, Salgado JRS, Gonçalves AS, França TCC, Kuca K, Bizzo HR. Cardozo M, et al. Among authors: goncalves as. Molecules. 2019 Dec 23;25(1):58. doi: 10.3390/molecules25010058. Molecules. 2019. PMID: 31878010 Free PMC article.

2

Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.

Giacoppo JO, Mancini DT, Guimarães AP, Gonçalves AS, da Cunha EF, França TC, Ramalho TC. Giacoppo JO, et al. Among authors: goncalves as. Eur J Med Chem. 2015 Feb 16;91:63-71. doi: 10.1016/j.ejmech.2014.06.025. Epub 2014 Jun 18. Eur J Med Chem. 2015. PMID: 24985033

3

Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox.

Guimarães AP, de Souza FR, Oliveira AA, Gonçalves AS, de Alencastro RB, Ramalho TC, França TC. Guimarães AP, et al. Among authors: goncalves as. Eur J Med Chem. 2015 Feb 16;91:72-90. doi: 10.1016/j.ejmech.2014.09.099. Epub 2014 Oct 13. Eur J Med Chem. 2015. PMID: 25458183

4

Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.

de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC. de Almeida JS, et al. Among authors: goncalves as. J Biomol Struct Dyn. 2016 Dec;34(12):2632-2642. doi: 10.1080/07391102.2015.1124807. Epub 2016 May 9. J Biomol Struct Dyn. 2016. PMID: 26612005

5

Molecular Modeling and In Vitro Studies of a Neutral Oxime as a Potential Reactivator for Acetylcholinesterase Inhibited by Paraoxon.

de Paula RL, de Almeida JSFD, Cavalcante SFA, Gonçalves AS, Simas ABC, Franca TCC, Valis M, Kuca K, Nepovimova E, Granjeiro JM. de Paula RL, et al. Among authors: goncalves as. Molecules. 2018 Nov 12;23(11):2954. doi: 10.3390/molecules23112954. Molecules. 2018. PMID: 30424582 Free PMC article.

6

Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach.

Botelho FD, Santos MC, Gonçalves AS, França TCC, LaPlante SR, de Almeida JSFD. Botelho FD, et al. Among authors: goncalves as. J Biomol Struct Dyn. 2022 Aug;40(12):5309-5319. doi: 10.1080/07391102.2020.1870154. Epub 2021 Jan 7. J Biomol Struct Dyn. 2022. PMID: 33410376

7

Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria.

Spadeto JPM, Cormanich RA, Franca TCC, LaPlante SR, Goncalves AS. Spadeto JPM, et al. Among authors: goncalves as. J Biomol Struct Dyn. 2022 Nov;40(18):8384-8393. doi: 10.1080/07391102.2021.1911859. Epub 2021 Apr 16. J Biomol Struct Dyn. 2022. PMID: 33860724

8

Theoretical assessment of the performances of commercial oximes on the reactivation of acetylcholinesterase inhibited by the nerve agent A-242 (novichok).

Santos MC, Botelho FD, Gonçalves AS, Kuca K, Nepovimova E, Cavalcante SFA, Lima ALS, França TCC. Santos MC, et al. Among authors: goncalves as. Food Chem Toxicol. 2022 Jul;165:113084. doi: 10.1016/j.fct.2022.113084. Epub 2022 Apr 27. Food Chem Toxicol. 2022. PMID: 35489467

9

Are the current commercially available oximes capable of reactivating acetylcholinesterase inhibited by the nerve agents of the A-series?

Santos MC, Botelho FD, Gonçalves AS, Kitagawa DAS, Borges CVN, Carvalho-Silva T, Bernardo LB, Ferreira CN, Rodrigues RB, Ferreira Neto DC, Nepovimova E, Kuča K, LaPlante SR, Lima ALS, França TCC, Cavalcante SFA. Santos MC, et al. Among authors: goncalves as. Arch Toxicol. 2022 Sep;96(9):2559-2572. doi: 10.1007/s00204-022-03316-z. Epub 2022 Jun 6. Arch Toxicol. 2022. PMID: 35666269

10

Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families.

Gonçalves MA, Gonçalves AS, Franca TCC, Santana MS, da Cunha EFF, Ramalho TC. Gonçalves MA, et al. Among authors: goncalves as. J Chem Theory Comput. 2022 Oct 11;18(10):5810-5818. doi: 10.1021/acs.jctc.2c00593. Epub 2022 Sep 14. J Chem Theory Comput. 2022. PMID: 36103405

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