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Quantum computational investigations and molecular docking studies on amentoflavone.
Marinho MM, Almeida-Neto FWQ, Marinho EM, da Silva LP, Menezes RRPPB, Dos Santos RP, Marinho ES, de Lima-Neto P, Martins AMC. Marinho MM, et al. Among authors: da silva lp. Heliyon. 2021 Jan 30;7(1):e06079. doi: 10.1016/j.heliyon.2021.e06079. eCollection 2021 Jan. Heliyon. 2021. PMID: 33553750 Free PMC article.
Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product.
Geysillene Castro Matos M, da Silva LP, Wagner Queiroz Almeida-Neto F, Machado Marinho E, Róseo Paula Pessoa Bezerra de Menezes R, Lima Sampaio T, Nunes da Rocha M, Rodrigues Ribeiro L, Paula Magalhaes E, Rodrigues Teixeira AM, Dos Santos HS, Marinho ES, de Lima-Neto P, Costa Martins AM, Monteiro NKV, Machado Marinho M. Geysillene Castro Matos M, et al. Among authors: da silva lp. Phys Chem Chem Phys. 2022 Feb 23;24(8):5052-5069. doi: 10.1039/d1cp04992e. Phys Chem Chem Phys. 2022. PMID: 35144275
Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.
da Silva LP, Almeida-Neto FWQ, Bezerra LL, Silva J, Monteiro NKV, Marinho MM, Dos Santos HS, Teixeira AMR, Marinho ES, de Lima-Neto P. da Silva LP, et al. Among authors: silva j. J Mol Model. 2023 Apr 29;29(5):165. doi: 10.1007/s00894-023-05566-9. J Mol Model. 2023. PMID: 37117952
246 results