In silico studies of triazole derivatives as inhibitors for estrogen receptor (ER) mutant L536S and anaplastic lymphoma kinase: DFT/tD-DFT, molecular docking, and MD simulations.

Abstract excerpt

From the most prevalent cancers, breast and lung cancers have a meager survival rate for both men and women. These two cancers are related to each other. Breast cancer can possibly spread to the lungs or the region between the lung and the chest wall. The organic heterocyclic compounds are expected to possess some anti-cancerous properties. Hence, this study is to investigate the molecular characteristics of the...

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• Anaplastic Lymphoma Kinase
• Molecular Docking Simulation
• Molecular Dynamics Simulation
• Mutation
• Protein Binding