Objective: The study aimed to evaluate the critical physicochemical properties (lipophilicity, aqueous solubility, and degree of ionization) atractylodin β-eudesmol using in vitro testing.
 Methods: Lipophilicity (Log P Log D) was determined shake-flask method (n-octanol/water partition). Aqueous solubility kinetic assay media with pH ranging from 1.2 7.4. ionization (pKa) potentiometric t...

A series of aliphatic amides of amphotericin B have been synthesized. The structure of the derivatives which were obtained has been established by mass spectrometry. Their biological properties: inhibition of growth of Saccharomyces cerevisiae and hemolytic activity have been determined. The quantitative relationships between the activity of amides of amphotericin B against S. cerevisiae and th...

Profiling of eight stereoisomeric T. cruzi growth inhibitors revealed vastly different in vitro properties such as solubility, lipophilicity, pKa, and cell permeability for two sets of four stereoisomers. Using computational chemistry and NMR spectroscopy, we identified the formation of an intramolecular NH→NR3 hydrogen bond in the set of stereoisomers displaying lower solubility, higher lipoph...

In the present study, a quantitative structure activity relationship (QSAR) has been carried out on a series of 2-methyl and 2-aminobenzimidazole derivatives to identify the lipophilicity requirements for their inhibitory activity against bacteria Sarcina lutea. The tested compounds displayed in vitro antibacterial activity and minimum inhibitory concentration (MIC) was determined for all compo...

Reverse phase high pressure liquid chromatography was employed in order to evaluate the lipophilicity of antioxidant compounds from different classes, such as phenolic acids, flavanones, flavanols, flavones, anthocyanins, stilbenes, xantonoids, and proanthocyanidins. The retention time of each compound was measured using five different HPLC columns: RP18 (LiChroCART, Purosphere RP-18e), C8 (Zor...

The molecular mechanisms and interactions underlying bile acid cytotoxicity are important to understand for intestinal and hepatic disease treatment and prevention and the design of bile acid-based therapeutics. Bile acid lipophilicity is believed to be an important cytotoxicity determinant but the relationship is not well characterized. In this study we prepared new azido and other lipophilic ...

The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol-water mixture as the mobile phase. Distribution coefficients logPHPLC were compared to calculated values generated by commonly used AClogP software and quantum chemical calculations. The reliability of the predictions was evaluated using the ...

Bedaquiline (1) is a new drug for tuberculosis and the first of the diarylquinoline class. It demonstrates excellent efficacy against TB but induces phospholipidosis at high doses, has a long terminal elimination half-life (due to its high lipophilicity), and exhibits potent hERG channel inhibition, resulting in clinical QTc interval prolongation. A number of structural ring A analogues of beda...

The regioselective functionalization of four- and six-membered cyclic sulfones was investigated using a lithiation/electrophile trapping strategy. The protocol features an interesting eco-compatibility profile because of the use of 2-MeTHF as a solvent (more eco-friendly than other organic solvents) and n-hexyllithium as a lithiating agent safer than other alkyllithium compounds. Several deriva...

The PVC membrane of an ion-selective electrode (ISE) sensitive to dibasic phosphate ions (HPO4-ISE) has not been optimized for maximum selectivity, sensitivity, and useable ISE lifetime and further work was necessary to improve its performance. Two areas of investigation are reported here: include the parameters for the lipophilicity of the plasticizer compound used and the amount of cyclic pol...