cosmoquick software v.2020  (Accelrys)

Journal: Crystal Growth & Design

Article Title: Discovery of Cilnidipine Cocrystals with Enhanced Dissolution by the Use of Computational Tools and Semiautomatic High-Throughput Screening

doi: 10.1021/acs.cgd.5c00184

Figure Lengend Snippet: (a) Schematic representation of the MC approach used to calculate the complementarity score ( C score ) of CILP and coformers. Molecular descriptors representing the shape and polarity of the molecules are employed in the calculation. Cut-off values were determined by Fábián based on a statistical analysis performed on cocrystals contained in the CSD. , (b) Schematic representation of the passing rule used in the default settings of the MC cocrystal screening available in Mercury.

Article Snippet: − The virtual cocrystal screening of cilnidipine was performed using the COSMOquick software v.2020 (Dassault Systèmes/Biovia) on a list of 140 compounds by selecting a 1:1 CILP/coformer stoichiometry.

Techniques:

Journal: Crystal Growth & Design

Article Title: Discovery of Cilnidipine Cocrystals with Enhanced Dissolution by the Use of Computational Tools and Semiautomatic High-Throughput Screening

doi: 10.1021/acs.cgd.5c00184

Figure Lengend Snippet: (a) Overlay of Raman spectra and (b) overlay of diffraction patterns. From the bottom, p -toluenesulfonamide (yellow), cilnidipine (red), CILP-TSA HTS-1 experimentwell G4 (purple-Raman), CILP-TSA HTS-2 experimentwell F1 (purple-PXRD), and CILP-TSA cocrystal (blue).

Article Snippet: − The virtual cocrystal screening of cilnidipine was performed using the COSMOquick software v.2020 (Dassault Systèmes/Biovia) on a list of 140 compounds by selecting a 1:1 CILP/coformer stoichiometry.

Techniques:

Journal: Crystal Growth & Design

Article Title: Discovery of Cilnidipine Cocrystals with Enhanced Dissolution by the Use of Computational Tools and Semiautomatic High-Throughput Screening

doi: 10.1021/acs.cgd.5c00184

Figure Lengend Snippet: (a) Left: co-crystal dissolution profile in blank FaSSIF pH 6.5; right: comparison of CILP and TSA bulk concentrations during cocrystal dissolution (note the different scales and units of the vertical axes); (b) left: cocrystal dissolution profile in FaSSIF pH 6.5; right: comparison of CILP and TSA bulk concentrations during cocrystal dissolution. Data are plotted as mean value ( n = 3) ± standard deviation, which is represented by the error bars. The dashed black line represents the solubility of crystalline cilnidipine in the dissolution medium. No change in pH in the media was measured after 24 h.

Article Snippet: − The virtual cocrystal screening of cilnidipine was performed using the COSMOquick software v.2020 (Dassault Systèmes/Biovia) on a list of 140 compounds by selecting a 1:1 CILP/coformer stoichiometry.

Techniques: Dissolution, Comparison, Standard Deviation, Solubility