Study on structural simulation and mode of action of PARP1 receptor
Based on four co-crystallized compounds of PARP1,the protein-ligand modes of action,as well as the key amino acids of PARP1 were analyzed by molecular dynamics simulation,alanine scanning and other methods,and the pharmacophore model of PARP1 inhibitors was constructed to reveal the conformational relationship of PARP1 inhibitors.It was shown that Gly202,Tyr228,Tyr235,Ser243 and Tyr246 are the key amino acids in the active site of PARP1,and the common features of the pharmacophore of PARP1 inhibitors include an aromatic ring,a hydrogen-bonded acceptor,a hydrogen-bonded donor and two hydrophobic groups.This study reveals the mode of action of PARP1 acceptors and provides a reference for the further design of PARP1 inhibitors.
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