Molecular Descriptors Family on Vertex Cutting: Relationships between Acelazolamide Structures and their Inhibitory Activity
Journal Title: Applied Medical Informatics - Year 2009, Vol 25, Issue 3
Abstract
Aim: To investigate the relationship between the structural information of acetazolamides and their inhibitory activity on carbonic anhydrase II. Material and Method: A sample of previously reported acetazolamides was studied. A pool of descriptors was calculated based on matrix representation and vertex cut in order to be included in the multiple linear regression analysis. The best performing model in terms of goodness-of-fit was analysed in order to assess its validity and reliability. The model was compared with previously reported models using a series of information and prediction criteria besides the Steiger’s Z test. Results: A model with a 99.77% determination coefficient proved to be the best performing model. The obtained model proved to have a less than 5% average of the absolute difference between the observed and the estimated inhibitory activity. The information and prediction criteria showed that the obtained model was better than the previously reported models. This conclusion is also sustained by the results of Steiger’s Z test (7.78; p = 3.66·10-15). Conclusion: The inhibitory activity on carbonic anhydrase II of acetazolamides proved to be of geometric and topologic nature and depended on the compounds’ melting point, relative atomic mass and atomic electronegativity.
Authors and Affiliations
Sorana BOLBOACĂ, Monica MARTA, Carmen STOENOIU, Lorentz JÄNTSCHI
Keywords
Related Articles
- EP ID EP84609
- DOI -
- Views 110
- Downloads 0
Evaluation of Leukocytes and Neutrophils, Markers of Inflammatory Syndrome in Preeclampsia
[i]Introduction[/i]: In pregnancies with preeclampsia, there is a generalized inflammatory response, which is much more intense than in normal pregnancy. [i]Aim[/i]: To evaluate leukocytes and neutrophils in the serum of...
Using Electronic Health Record Systems in Medical Education – A Needs Assessment
The aim of this study was to determine the features needed in electronic health record systems by supervising physicians for teaching medical students and residents. We conducted in-depth semi-structured interviews with...
Knowledge, Attitudes, and Environment Oriented Behaviors for 7-8 Year Old Children
The theme of the risk, as a public problem, is rarely debated in Romania. In the world, the research related to the risk perception, especially the environment risk, started 59 years ago, on the grounds of the nuclear da...
Correlation between vectorcardiographic and echocardiographic parameters in patients with cardiac resynchronization therapy
Introduction: Echocardiographic improvement of left ventricular (LV) contraction after cardiac resynchronization therapy (CRT) is an acute endpoint. However, small changes of CRT stimulation parameters may induce large v...
Chest X-Rays Image Classification in Medical Image Analysis
Chest X-Rays image classification is an active research area in medical image analysis as well as computer-aided diagnosis for radiology. The main goal is to improve the quality and productivity of radiologists’ task by...