On February 15, 2016, Lavecchia, Martin J.; Puig de la Bellacasa, Raimon; Borrell, Jose I.; Cavasotto, Claudio N. published an article.Formula: C9H8F2O2 The title of the article was Investigating molecular dynamics-guided lead optimization of EGFR inhibitors. And the article contained the following:
The epidermal growth factor receptor (EGFR) is part of an extended family of proteins that together control aspects of cell growth and development, and thus a validated target for drug discovery. The authors explore the suitability of a mol. dynamics-based end-point binding free energy protocol to estimate the relative affinities of a virtual combinatorial library designed around the EGFR model inhibitor 6{1} as a tool to guide chem. synthesis toward the most promising compounds To investigate the validity of this approach, selected analogs including some with better and worse predicted affinities relative to 6{1} were synthesized, and their biol. activity determined To understand the binding determinants of the different analogs, hydrogen bonding and van der Waals contributions, and water mol. bridging in the EGFR-analog complexes were analyzed. The exptl. validation was in good qual. agreement with the authors’ theor. calculations, while also a 6-dibromophenyl-substituted compound with enhanced inhibitory effect on EGFR compared to the reference ligand was obtained. The experimental process involved the reaction of Methyl 2-(2,6-difluorophenyl)acetate(cas: 872046-08-7).Formula: C9H8F2O2
The Article related to pyridopyrimidine egfr inhibitor preparation mol dynamics structure activity binding, egfr, hit-to-lead optimization, ligand binding free energy calculation, mm/gbsa, molecular docking, molecular dynamics, pyrido[2,3-d]pyrimidine, small-molecule inhibitor and other aspects.Formula: C9H8F2O2
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