Based on COCONUT natural product database,taxanes for potential P-glycoprotein(P-gp)inhibitors were screened by computer aided drug design methods.By constructing the three-dimensional structure model of human P-gp protein through homology modeling,and then performing Lib-dock dock-ing,14 candidate molecules with higher scores than paclitaxel were perliminarily screened from 571 tax-anes.Then,the most promising molecule-taxane 504 with the best drug properties was selected from 14 candidates by ADMET prediction.The results indicated that taxane 504 has super superior binding stabil-ity and affinity of Taxane 504 with P-gp,which was attributed to hydrogen bond and π-conjugation.Study will provide theoretical basis for the development of P-gp inhibitors.
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