Results 21 to 30 of about 26,392 (248)

Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods

ADMET and DMPK, 2019
This commentary compares 233 CheqSol intrinsic solubility values (log S0) reported in the Wiki-pS0 database for 145 different druglike molecules to the 838 log S0 values determined mostly by the saturation shake-flask (SSF) method for 124 of the ...
Alex Avdeef
doaj   +1 more source

Synthesis, Antiproliferative Activity and In Silico Studies of Chalcones Derived From 4-(Imidazole-1-yl)Acetophenone

Journal of the Turkish Chemical Society, Section A: Chemistry, 2023
In this study, the synthesis of chalcone compounds (1-11) derived from 4-(imidazol-1-yl)acetophenone and the structure determination of these compounds by various spectroscopic methods were carried out.
Bedriye Seda KURŞUN AKTAR, Abdulraheem Mustafa ALKARABASH , Ayşe ŞAHİN YAĞLIOĞLU, Emine Elçin ORUÇ-EMRE   +3 more
doaj   +1 more source

Can small drugs predict the intrinsic aqueous solubility of ‘beyond Rule of 5’ big drugs?

ADMET and DMPK, 2020
The aim of the study was to explore to what extent small molecules (mostly from the Rule of 5 chemical space) can be used to predict the intrinsic aqueous solubility, S0, of big molecules from beyond the Rule of 5 (bRo5) space.
Alex Avdeef, Manfred Kansy
doaj   +1 more source

Kynurenine pathway activation and deviation to anthranilic and kynurenic acid in fibrosing chronic graft-versus-host disease

Cell Reports Medicine, 2021
Summary: Fibrosing chronic graft-versus-host disease (cGVHD) is a debilitating complication of allogeneic stem cell transplantation (alloSCT). A driver of fibrosis is the kynurenine (Kyn) pathway, and Kyn metabolism patterns and cytokines may influence ...
Laura Orsatti, Thomas Stiehl, Katharina Dischinger, Roberto Speziale, Pamela Di Pasquale, Edith Monteagudo, Carsten Müller-Tidow, Aleksandar Radujkovic, Peter Dreger, Thomas Luft   +9 more
doaj   +1 more source

Solubility Temperature Dependence Predicted from 2D Structure

ADMET and DMPK, 2015
The objective of the study was to find a computational procedure to normalize solubility data determined at various temperatures (e.g., 10 – 50 oC) to values at a “reference” temperature (e.g., 25 °C). A simple procedure was devised to predict enthalpies
Alex Avdeef
doaj   +1 more source

Structural, Electronic, ADME and p450 Analyses of Boron Containing Compounds against Omicron Variant (B.1.1.529) in SARS-CoV-2

Cumhuriyet Science Journal, 2023
Eight boron compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-311G(d) level in the water. Active sites of these compounds are determined using contour plots of frontier molecular orbital, molecular ...
Hilmi Ataseven, Koray Sayın
doaj   +1 more source

Anomalous Solubility Behavior of Several Acidic Drugs

ADMET and DMPK, 2014
The “anomalous solubility behavior at higher pH values” of several acidic drugs originally studied by Higuchi et al. in 1953 [1], but hitherto not fully rationalized, has been re-analyzed using a novel solubility-pH analysis computer program, pDISOL-XTM.
Alex Avdeef
doaj   +1 more source

Phosphate Precipitates and Water-Soluble Aggregates in Re-analyzed Solubility-pH Data of Twenty-five Basic Drugs

ADMET and DMPK, 2014
The purpose of the study was to assess the stoichiometries of phosphate precipitates and determine the intrinsic solubilities, S0, of 25 basic drugs from their published solubility-pH profiles in the landmark study of Bergström et al.
Alex Avdeef
doaj   +1 more source

A novel in vitro serum stability assay for antibody therapeutics incorporating internal standards

mAbs
Antibody-based therapeutics have demonstrated remarkable therapeutic benefit, but their susceptibility to biotransformation and degradation in the body can affect their safety, efficacy, and pharmacokinetic/pharmacodynamic (PK/PD) profiles.
Yihan Li, Rosendo Villafuerte-Vega, Vikram M. Shenoy, Heidi M. Jackson, Yuting Wang, Karen E. Parrish, Gary J. Jenkins, Hetal Sarvaiya   +7 more
doaj   +1 more source

Suggested Improvements for Measurement of Equilibrium Solubility-pH of Ionizable Drugs

ADMET and DMPK, 2015
The accurate prediction of solubility of drug-like molecules is difficult, and perhaps a satisfactory general model is not yet available. The most cited challenge to good prediction has been the lack of enough high-quality and drug-relevant solubility ...
Alex Avdeef
doaj   +1 more source