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At least 19 recordsLinked to original sources
PubMed2003

Fast calculation of van der Waals volume as a sum of atomic and bond contributions and its application to drug compounds.

The van der Waals volume is a widely used descriptor in modeling physicochemical properties. However, the calculation of the van der Waals volume (V(vdW)) is rather time-consuming, from Bondi group contributions, for a large data set. A new method for calculating van der Waals volume has been developed, based on Bondi radii. The method, termed Atomic and Bond Contributions of van der Waals volume (VABC), is very simple and fast. The only information needed for calculating VABC is atomic contributions and the number of atoms, bonds, and rings. Then, the van der Waals volume (A(3)/molecule) can be calculated from the following formula: V(vdW) = summation operator all atom contributions - 5.92N(B) - 14.7R(A) - 3.8R(NR) (N(B) is the number of bonds, R(A) is the number of aromatic rings, and R(NA) is the number of nonaromatic rings). The number of bonds present (N(B)) can be simply calculated by N(B) = N - 1 + R(A) + R(NA) (where N is the total number of atoms). A simple Excel spread sheet has been made to calculate van der Waals volumes for a wide range of 677 organic compounds, including 237 drug compounds. The results show that the van der Waals volumes calculated from VABC are equivalent to the computer-calculated van der Waals volumes for organic compounds.

Journal Article↗
PubMed2003

Use of surface plasmon resonance biosensor technology as a possible alternative to detect differences in binding of enantiomeric drug compounds to immobilized albumins.

The use of biosensors for monitoring real time interactions between biomolecules and drug compounds has a lot of advantages over presently existing detection methods, the major ones being the elimination of radio labels and rapid screening. We can also obtain information about the kinetic parameters and these values may serve as useful indicators towards subtle differences in the binding strength and characteristics of closely related drug compounds and enantiomers. The Biacore 3000 biosensor based on the Surface Plasmon Resonance (SPR) technology was used to assess the albumin protein binding differences between two enantiomers of a drug compound. Normalized responses (NRU) and affinity constants (K(D)) were readily calculated. Statistical parameters like mean normalized responses, %CV values were determined to make the technique robust. The %CV values obtained were within the preset limits of < or = 25% (FDA limits for drug development and method validation protocols) for the binding interactions for majority of the concentrations studied. For example, the %CV values for the normalized responses for the binding of the control drug warfarin to human albumin ranged from 7.9 to 24.3%. The method gave reproducible results, and the results indicated slight differences in binding patterns of the enantiomers to human and rat albumin.

Animals↗
PubMedDate not supplied

Prediction of human intestinal absorption of drug compounds from molecular structure.

The absorption of a drug compound through the human intestinal cell lining is an important property for potential drug candidates. Measuring this property, however, can be costly and time-consuming. The use of quantitative structure-property relationships (QSPRs) to estimate percent human intestinal absorption (%HIA) is an attractive alternative to experimental measurements. A data set of 86 drug and drug-like compounds with measured values of %HIA taken from the literature was used to develop and test a QSPR mode. The compounds were encoded with calculated molecular structure descriptors. A nonlinear computational neural network model was developed by using the genetic algorithm with a neural network fitness evaluator. The calculated %HIA (cHIA) model performs wells, with root-mean-square (rms) errors of 9.4%HIA units for the training set, 19.7%HIA units for the cross-validation (CV) set, and 16.0%HIA units for the external prediction set.

Humans↗
PubMed2000

Chemometrics approach to the determination of polymorphism of a drug compound by infrared spectroscopy.

A chemometrics approach, multivariate calibration in particular, was used to determine the polymorphism of a drug compound based on Fourier transform infrared (FTIR) spectroscopy. The partial least-squares projection to latent structure makes use of all of the data, and the latent variables created by the method make use of hidden or partially separated peaks for quantitation. This paper illustrates the usefulness of the partial least-squares multivariate calibration method as an efficient tool to determine the polymorphism of a drug. Also, the analysis suggests the use of information from the modeling as diagnostic tools to gain more insight from the data. In particular, the diagnostic tools allow an analyst to assess design characteristics and any shortcomings of a calibration experiment for the polymorphism of a drug compound.

Least-Squares Analysis↗
PubMed2003

Determination of dissociation constants of labile drug compounds by capillary electrophoresis.

The utility of capillary electrophoresis (CE) for determination of the negative logarithm of dissociation constants (pK(a)) of labile compounds was investigated. In this study pyridinyl-methyl-sulfinyl-benzimidazoles (PMSB's), which have both an acidic and a basic pK(a), were selected as a first set of model drug compounds. This is a group of compounds that are known to degrade in aqueous solutions under neutral and acidic conditions which thus may impair their pK(a) determination when using common batch techniques based on spectrophotometry or potentiometry. An additional set of model drug compounds, benzenesulfonic acid phenethyloxy-phenyl esters (BSAP's), which are labile at high pH, were also studied. It is demonstrated that pK(a) values can be determined with high precision and accuracy by CE for both these sets of model compounds because decomposition products and impurities can be sufficiently separated from the main component. Based on the results in this study, a general strategy is proposed and discussed for determination of pK(a) for labile compounds. Key steps comprise use of a stabilizing sample diluent, injection by electromigration, short analysis time, and characterization of the main component by UV-Vis spectra.

Benzimidazoles↗