QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

Using 84 structurally diverse and experimentally validated LSD1/KDM1A inhibitors, quantitative structure–activity relationship (QSAR) models were built by OECD requirements. In the QSAR analysis, certainly significant and understated pharmacophoric features were identified as critical for LSD1 inhib...

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Detalles Bibliográficos
Autores principales: Jawarkar, Rahul D., Bakal, Ravindra L., Mukherjee, Nobendu, Ghosh, Arabinda, Zaki, Magdi E. A., AL-Hussain, Sami A., Al-Mutairi, Aamal A., Samad, Abdul, Gandhi, Ajaykumar, Masand, Vijay H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9332886/
https://www.ncbi.nlm.nih.gov/pubmed/35897936
http://dx.doi.org/10.3390/molecules27154758

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