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• W2084398216 startingPage "82" @default.
• W2084398216 abstract "Epidermal growth factor receptor tyrosine kinase (EGFR-TK) is an attractive target for cancer therapy. Despite a number of effective EGFR inhibitors that are constantly expanding and different methods being employed to obtain novel compounds, the search for newer EGFR inhibitors is still a major scientific challenge. In the present study, a molecular docking and molecular dynamics investigation has been carried out with an ensemble of EGFR-TK structures against a synthetically feasible library of curcumin analogs to discover potent EGFR inhibitors. To resolve protein flexibility issue we have utilized 5 EGFR wild type crystal structures during docking as this gives improved possibility of identifying an active compound as compared to using a single crystal structure. We then identified five curcumin analogs representing different scaffolds that can serve as lead molecules. Finally, the 5 ns molecular dynamics simulation shows that knoevenagel condensate of curcumin specifically C29 and C30 can be used as starting blocks for developing effective leads capable of inhibiting EGFR." @default.
• W2084398216 created "2016-06-24" @default.
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• W2084398216 date "2014-04-01" @default.
• W2084398216 modified "2023-10-02" @default.
• W2084398216 title "Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity" @default.
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• W2084398216 doi "https://doi.org/10.1016/j.gene.2014.01.056" @default.
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