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Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments

Kleemiss, Florian ; Puylaert, Pim ; Duvinage, Daniel ; Fugel, Malte ; Sugimoto, Kunihisa ; Beckmann, Jens ; Grabowsky, Simon


Sila-ibuprofen is a new potential nonsteroidal anti-inflammatory drug which deviates from its parent ibuprofen in terms of the electrostatic potential around the carbon/silicon-switched C/Si-H group. Therefore, sila-ibuprofen is more water soluble and has a lower melting enthalpy. However, its binding and inhibition properties of cyclooxygenases appear to be very similar to regular ibuprofen. ...


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