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Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.ORCID iD: 0000-0003-2899-9912
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2019 (English)In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 26, p. 22245-22250Article in journal (Refereed) Published
Abstract [en]

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 conformer is stabilized by an extensive hydrogen bond network to the solvents. In chloroform, lorlatinib populates two conformers with the second one being less polar, which may contribute to lorlatinib’s ability to cross cell membranes.

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2019. Vol. 4, no 26, p. 22245-22250
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Organic Chemistry
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URN: urn:nbn:se:uu:diva-401136DOI: 10.1021/acsomega.9b03797PubMedID: 31891108OAI: oai:DiVA.org:uu-401136DiVA, id: diva2:1383159
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Available from: 2020-01-07 Created: 2020-01-07 Last updated: 2020-01-09Bibliographically approved

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Atilaw, YosephXu, ZhijianPoongavanam, VasanthanathanShi, JiyeKihlberg, JanZhu, WeiliangErdélyi, Máté
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