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Research Article

In silico hit optimization toward AKT inhibition: fragment-based approach, molecular docking and molecular dynamics study

Elkin Eduardo Sanabria-ChanagaFacultad de Química, Departamento de Farmacia, Universidad Nacional Autónoma de México, Ciudad de México, Mexico; View further author information

Irene Betancourt-CondeDurango, Facultad de Medicina y Nutrición Universidad Juárez del Estado de Durango Av. Universidad y Fanny Anitúa S/N, Durango, MexicoView further author information

Alicia Hernández-CamposFacultad de Química, Departamento de Farmacia, Universidad Nacional Autónoma de México, Ciudad de México, Mexico; View further author information

Alfredo Téllez-ValenciaDurango, Facultad de Medicina y Nutrición Universidad Juárez del Estado de Durango Av. Universidad y Fanny Anitúa S/N, Durango, MexicoView further author information

Rafael CastilloFacultad de Química, Departamento de Farmacia, Universidad Nacional Autónoma de México, Ciudad de México, Mexico; Correspondence[email protected]

http://orcid.org/0000-0003-4466-2340 View further author information

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Mohammad Reza Amiran, Majid Taghdir & Farzane Abasi Joozdani. (2023) Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study. Journal of Molecular Modeling 29:5.
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Priyanka Borah & Venkata Satish Kumar Mattaparthi. (2023) Insights Into Resveratrol as an Inhibitor Against Aβ 1-42 Peptide Aggregation: A Molecular Dynamics Simulation Study . Current Chemical Biology 17:1, pages 67-78.
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Yue Zhang, Mengqi Luo, Peng Wu, Song Wu, Tzong-Yi Lee & Chen Bai. (2022) Application of Computational Biology and Artificial Intelligence in Drug Design. International Journal of Molecular Sciences 23:21, pages 13568.
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In silico hit optimization toward AKT inhibition: fragment-based approach, molecular docking and molecular dynamics study

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In silico hit optimization toward AKT inhibition: fragment-based approach, molecular docking and molecular dynamics study

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