Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study

Andrea Bonvicini, Peter Reinholdt, Vincent Tognetti, Laurent Joubert*, Daniel Wüstner, Jacob Kongsted

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In this paper we show a theoretical rational design approach on a series of intrinsically fluorescent analogues of cholesterol (FLACs), called polyene-sterols (P-sterols), followed by a step-by-step selection of potential candidates, employing, sequentially, state-of-the-art quantum mechanical (QM) computations of the optical properties (single- A nd multiphoton absorption electronic spectroscopies and emission), molecular dynamics (MD) simulations in model membranes, and multiscale approaches (polarizable embedding). This selection converged to a promising candidate that shows simultaneously interesting single- A nd multiphoton absorption properties as well as emitting properties and good abilities to mimic cholesterol order effects in model membranes.

TidsskriftPhysical Chemistry Chemical Physics
Udgave nummer28
Sider (fra-til)15487-15503
Antal sider17
StatusUdgivet - 24. jun. 2019

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