Optimization of HPLC method for determination of Abraham solvation parameters of pharmaceuticals.

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Tác giả: Simonas Balčiūnas, Birutė Knašienė, Kiril Lanevskij, Evaldas Naujalis, Audrius Sadaunykas, Andrius Sazonovas

Ngôn ngữ: eng

Ký hiệu phân loại: 809.008 History and description with respect to kinds of persons

Thông tin xuất bản: United States : Journal of pharmaceutical sciences , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 721553

Abraham solvation equation (Absolv) is a popular and well-established approach for modeling solute partitioning between phases of different polarity, which finds its applications in both organic chemistry and biomedical fields. Parameters constituting this equation are good quantitative descriptors of solute hydrogen bonding potential that are useful for QSAR modeling of more complex chemical and biological phenomena. Numerous studies dealing with fast determination of Abraham descriptors using HPLC can be found in the literature, but these mostly focus on small un-ionizable industrial and environmental chemicals, whereas experimental data for pharmaceutical molecules are clearly lacking. In the current study we build upon a previously published chromatographic approach, aiming to adapt the method to ionizable drug-like compounds, and optimize it by reducing the number of required HPLC columns. The analysis involves determination of the overall H-bond acidity (A), H-bond basicity (B) and polarity/polarizability (S) descriptors for 62 pharmaceutical molecules with previously unpublished parameter values.
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