Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

[Image: see text] The replica exchange molecular dynamics (REMD) simulation is demonstrated to readily predict the conformations of the macrocyclic drug lorlatinib, as validated by solution NMR studies. In aqueous solution, lorlatinib adopts a conformer identical to its target bound structure. This...

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Bibliografiske detaljer
Udgivet i:ACS Omega
Main Authors: Peng, Cheng, Atilaw, Yoseph, Wang, Jinan, Xu, Zhijian, Poongavanam, Vasanthanathan, Shi, Jiye, Kihlberg, Jan, Zhu, Weiliang, Erdélyi, Máté
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6933765/
https://ncbi.nlm.nih.gov/pubmed/31891108
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b03797
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