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- W3204221006 abstract "Pharmacophore modelling studies have been performed for a series of 2,4-disubstituted-pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase inhibitors. The high scoring AARR.15 hypothesis was selected as the best pharmacophore model with the highest survival score of 3.436 having two hydrogen bond acceptors and two aromatic ring features. Pharmacophore-based virtual screening followed by structure-based yielded the six molecules (ZINC17013227, ZINC17013215, ZINC9573324, ZINC9573445, ZINC24023331 and ZINC17013503) from the ZINC database with significant in silico predicted activity and strong binding affinity towords the EGFR L858R/T790M tyrosine kinase. In silico toxicity and cytochrome profiling indicates that all the 06 virtually screened compounds were substrate/inhibitors of the CYP-3A4 metabolizing enzyme and were non-carcinogenic and devoid of Ames mutagenesis. Density functional theory (DFT) and molecular dynamic (MD) simulation further validated the obtained hits.The online version contains supplementary material available at 10.1007/s40203-021-00113-x." @default.
- W3204221006 created "2021-10-11" @default.
- W3204221006 creator A5010011211 @default.
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- W3204221006 creator A5064634732 @default.
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- W3204221006 date "2021-10-06" @default.
- W3204221006 modified "2023-10-10" @default.
- W3204221006 title "Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation" @default.
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- W3204221006 doi "https://doi.org/10.1007/s40203-021-00113-x" @default.
- W3204221006 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8494888" @default.
- W3204221006 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34631361" @default.
- W3204221006 hasPublicationYear "2021" @default.
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