Ontology highlight
ABSTRACT:
SUBMITTER: Pawnikar S
PROVIDER: S-EPMC7367101 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Pawnikar Shristi S Miao Yinglong Y
Future medicinal chemistry 20200609 13
<b>Background:</b> Chemokine GPCRs play key roles in biology and medicine. Particularly, CXCR4 promotes cancer metastasis and facilitate HIV entry into host cells. Plerixafor (PLX) is a CXCR4 drug, but the pathway and binding site of PLX in CXCR4 remain unknown. <b>Results & methodology:</b> We have performed molecular docking and all-atom simulations using Gaussian accelerated molecular dynamics (GaMD), which are consistent with previous mutation experiments, suggesting that PLX binds to the or ...[more]