Chemical tuning of photoswitchable azobenzenes: a photopharmacological case study using nicotinic transmission

• Lorenzo Sansalone,
• Jun Zhao,
• Matthew T. Richers and
• Graham C. R. Ellis-Davies

Beilstein J. Org. Chem. 2019, 15, 2812–2821, doi:10.3762/bjoc.15.274

• puffing and ended 20 s after puffing. All animal studies were approved by Mount Sinai IACUC review. C57BL/6J mice (2–3 month old) were anaesthetized with isoflurane and the brain was quickly removed. Coronal brain sections (300 μm) were made in ice-cold cutting solution containing (in mM): 60 NaCl, 2.5

Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics

• Maria C. Guimarães,
• Mariene H. Duarte,
• Josué M. Silla and
• Matheus P. Freitas

Beilstein J. Org. Chem. 2016, 12, 760–768, doi:10.3762/bjoc.12.76

• can cause misinterpretation of the QSAR model. The present computational work reports the conformational analysis of the volatile anesthetic isoflurane (2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane) in the gas phase and also in polar and nonpolar implicit and explicit solvents to show that

• suggesting that these 2D MD´s can be advantageous over some three-dimensional descriptors. Keywords: conformational analysis; isoflurane; QSAR; theoretical calculations; volatile anesthetics; Introduction Quantitative structure–activity relationship (QSAR) studies try to find a correlation between chemical

• high level calculations (in a receptor-free environment) in QSAR modelling was evaluated using a comparative study of the optimized and bioactive conformations of the fluorinated anesthetic isoflurane, which binds to a 4-helix bundle protein (apoferritin) [12] and to the integrin LFA1 enzyme [13