Title : Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity.

Pub. Date : 2014 Apr 10

PMID : 24491504






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1 Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity. Curcumin epidermal growth factor receptor Homo sapiens
2 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. Curcumin epidermal growth factor receptor Homo sapiens
3 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. Curcumin epidermal growth factor receptor Homo sapiens