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Molecular Simulation Volume 38, 2012 - Issue 13
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Original Articles

Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2

Wilian Augusto Cortopassi Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, RJ, Brazil; Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, Rio de Janeiro, RJ, Brazil
,
Rafael José Cavalieri Feital Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, RJ, Brazil
,
Diogo de Jesus Medeiros Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, RJ, Brazil
,
Teobaldo Ricardo Cuya Guizado Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, RJ, Brazil
,
Tanos Celmar Costa França Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, Rio de Janeiro, RJ, Brazil
&
André Silva Pimentel Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, RJ, BrazilCorrespondence[email protected]
Pages 1132-1142 | Received 17 Sep 2011, Accepted 17 May 2012, Published online: 16 Jul 2012

Citations (7)

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Read on this site (2)

Amit Singh, Ravi Saini & Abha Mishra. (2022) Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach. Molecular Simulation 48:9, pages 801-811.
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Dariusz Sroczyński, Zbigniew Malinowski, Aleksandra K. Szcześniak & Wanda Pakulska. (2016) New 1(2H)-phthalazinone derivatives as potent nonpeptidic HIV-1 protease inhibitors: molecular docking studies, molecular dynamics simulation, oral bioavailability and ADME prediction. Molecular Simulation 42:8, pages 628-641.
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Articles from other publishers (5)

Sayed Sartaj Sohrab & Mohammad Amjad Kamal. (2022) Screening, Docking, and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer. Life 12:11, pages 1729.
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Jianzong Li, Haiyang Wang, Junjie Li, Jinku Bao & Chuanfang Wu. (2016) Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer. International Journal of Molecular Sciences 17:7, pages 1055.
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Linqing Li, Weiwei Xu & Qiang Lü. (2015) Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand. Journal of Molecular Modeling 21:11.
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Wilian A. Cortopassi, Julia Penna-Coutinho, Anna C. C. Aguiar, André S. Pimentel, Camilla D. Buarque, Paulo R. R. Costa, Bruna R. M. Alves, Tanos C. C. França & Antoniana U. Krettli. (2014) Theoretical and Experimental Studies of New Modified Isoflavonoids as Potential Inhibitors of Topoisomerase I from Plasmodium falciparum. PLoS ONE 9:3, pages e91191.
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Hwangseo Park, Seunghee Hong, Jinhee Kim & Sungwoo Hong. (2013) Discovery of Picomolar ABL Kinase Inhibitors Equipotent for Wild Type and T315I Mutant via Structure-Based de Novo Design. Journal of the American Chemical Society 135:22, pages 8227-8237.
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