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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 22
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Research Articles

In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies

David Cabezasa Instituto de Química y Bioquímica, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, ChileView further author information
,
Guido Melladob Centro Interdisciplinario de Neurociencias de Valparaíso, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, ChileView further author information
,
Nicolás Espinozab Centro Interdisciplinario de Neurociencias de Valparaíso, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, ChileView further author information
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José Antonio Gárateb Centro Interdisciplinario de Neurociencias de Valparaíso, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, Chile;c Centro Científico y Tecnológico de Excelencia Ciencia y Vida, Facultad de Ingeniería, Arquitectura y Diseño, Universidad San Sebastián, Santiago, Chile;d Millennium Nucleus in NanoBioPhysics, Universidad San Sebastián, Santiago, ChileView further author information
,
César Moralese Centro Integrativo de Biología y Química Aplicada (CIBQA), Universidad Bernardo OHiggins, Santiago, ChileView further author information
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Alejandro Castro-Alvarezf Departamento de Ciencias Preclínicas, Facultad de Medicina, Universidad de La Frontera, Temuco, ChileORCID Iconhttps://orcid.org/0000-0001-8360-8027View further author information
ORCID Icon,
Maria J. Matosg Centro de Investigação em Química da Universidade do Porto (CIQUP), Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Porto, Portugal;h Departamento de Química Orgánica, Facultad de Farmacia, Universidade de Santiago de Compostela, Santiago de Compostela, SpainORCID Iconhttps://orcid.org/0000-0002-3470-8299View further author information
ORCID Icon,
Marco Melladoi Instituto de Investigación y Postgrado, Facultad de Ciencias de la Salud, Universidad Central de Chile, Santiago, ChileCorrespondence[email protected]
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&
Jaime Mellaa Instituto de Química y Bioquímica, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, Chile;j Centro de Investigación Farmacopea Chilena (CIFAR), Universidad de Valparaíso, Valparaíso, ChileCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-2434-8461View further author information
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Pages 13250-13259 | Received 19 Oct 2022, Accepted 19 Jan 2023, Published online: 30 Jan 2023

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Etibaria Belghalia, Mohamed Ouabane, Salma El Bahi, Hafiz Muzzammel Rehman, Abdelouahid Sbai, Tahar Lakhlifi & Mohammed Bouachrine. (2023) In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Reda El-Mernissi, Ayoub Khaldan, Soukaina Bouamrane, Hafiz Muzzammel Rehman, Marwa Alaqarbeh, Mohammed Aziz Ajana, Tahar Lakhlifi & Mohammed Bouachrine. (2023) 3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Articles from other publishers (2)

Juan Andrades-Lagos, Javier Campanini-Salinas, Gianfranco Sabadini, Victor Andrade, Jaime Mella & David Vásquez-Velásquez. (2023) QSAR Studies, Synthesis, and Biological Evaluation of New Pyrimido-Isoquinolin-Quinone Derivatives against Methicillin-Resistant Staphylococcus aureus. Pharmaceuticals 16:11, pages 1621.
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Yuriy M. Kositsyn, Murilo S. de Abreu, Tatiana O. Kolesnikova, Alexey A. Lagunin, Vladimir V. Poroikov, Hasmik S. Harutyunyan, Konstantin B. Yenkoyan & Allan V. Kalueff. (2023) Towards Novel Potential Molecular Targets for Antidepressant and Antipsychotic Pharmacotherapies. International Journal of Molecular Sciences 24:11, pages 9482.
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