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

ABSTRACT: Intermolecular interactions of the new drug candidate sila-ibuprofen are investigated in the crystal and in the enzyme cyclooxygenase-II. 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. Therefore, in this study, intermolecular interactions and interaction densities of both ibuprofen and sila-ibuprofen in their biologically active forms, i.e. deprotonated and as the pure S-enantiomers are investigated. Quantum-crystallographically refined salts with

SUBMITTER: Kleemiss F 

PROVIDER: S-EPMC8662945 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature