| Biochemistry versus Biomathematics in Molecular Medicine is a complex interdisciplinary project that integrates biochemistry - mathematics - molecular medicine - informatics fields, proposing an original analysis of the structure-activity relationships on five classes of biologic active compounds. Based on experience, expertise and available informational resources from specialty literature, the research team proposes to elaborate a new mathematical approach on structure-activity relationships, able to analyze in silico experiments classes of biologic active compounds proposed for testing and investigations. The research demarche will follows the developed mathematical model, which will be implement and use in biological activity characterization on the following classes of compounds: 1,3,5-thiadiazin-2-thione derivatives, central nervous system therapeutic agents; sulfonamide derivatives, taxoids and triphenylacrylonitril derivatives. The analysis and validation of the structure-activity models will be done by using the methods imposed for reporting QSAR (quantitative structure-activity relationships) models as well as by using multivariate statistical techniques. Web integration of develop models proposes to achieve a virtual library in order to disseminate the results of the project, and to use them in characterization of biological activity of new compounds from the investigated classes and to identify new biologic active compounds with improved activity. From the methodological point of view, the innovative character of the project is represented by the elaboration, development and implementation of proposed mathematical model useful in characterization of structure-activity relationships for biologic active compounds. |
| Year | Activities (Degree of achievement) | Objectives (Degree of achievement) |
| 2007 | 1.1. Identification and collecting of Structure-Activity Relationships (total) 1.2. Obtaining of complementary competencies through participating to scientific meetings/stages of documentation-research (total) 1.3. Summating and storing of Structure-Activity Relationships methods (total) 2.1. Acquisition, installing, testing and configuring of support equipment (total) 2.2. Obtaining of complementary competencies through participating to scientific meetings/stages of documentation-research (total) 2.3. Elaborating of specifications and methodology of mathematical model (total) 2.4. Testing and validating of the model (total) | 1. Documentation to date on structure-activity relationships methods of study (total) 2. Elaborating of the mathematical model (total) |
| 2008 | 1.1. Modules projecting and implementation (total) 1.2. Evaluation, testing and specification of modules (total) 1.3. Obtaining of complementary competencies through participating to scientific meetings/stages of documentation-research (total) 2.1. Projecting and implementation of the application (total) 2.2. Obtaining of complementary competencies through participating to scientific meetings/stages of documentation-research (total) 2.3. Evaluation, testing, validation, documentation of the application (total) 3.1. Generating of descriptors through applying of the mathematical model (total) 3.2. Identification, analysis and validating of the models (total) 3.3. Obtaining of complementary competencies through participating to scientific meetings/stages of documentation-research (total) | 1. Modules implementation (total) 2. Building of the application (total) 3. Carboquinone derivatives - anti-tumoral activity (elaborating of structure-activity models) (total) |
| 2009 | 1.1. Generating of descriptors through applying of the mathematical model - Organic Compounds (total) 1.2. Models identifying - Organic Compounds (total) 1.3. Analysis and validation of the models - Organic Compounds (total) 1.4. 2.1. Generating of descriptors through applying of the mathematical model - Sulfonamide Derivatives & Taxoids (total) 2.2. Models identifying - Sulfonamide Derivatives & Taxoids (total) 2.3. Analysis and validation of the models - Sulfonamide Derivatives & Taxoids (total) 2.4. 3.1. Generating of descriptors through applying of the mathematical model - Triphenylacrylonitril Derivatives (total) 3.2. Models identification - Triphenylacrylonitril Derivatives (total) 3.3. Analysis and validation of the models - Triphenylacrylonitril Derivatives (total) 3.4. | 1. Organic compounds - hematoencephalic barrier trespassing (elaborating of structure-activity models) (total) 2. Sulfonamide derivatives - carbonic anhidraze II inhibitors & Taxoids - cell growth inhibitors (elaborating of structure-activity models) (total) 3. Triphenylacrylonitril derivatives - relative affinity of estrogen bonding receptors (elaborating of structure-activity models) (total) |
| 2010 | 1.1. Cluster analysis on three classes of compounds (total) 1.2. Factors analysis on MDFV descriptors (total) 1.3. 2.1. Projecting and implementation of the application (virtual library) (total) 2.2. Integration of SARs models; Implementation of algorithms for database interogation (total) 2.3. Testing the virtual environment (total) 2.4. 2.5. Documentation, identification and selection of chemical compounds from studied classes of compounds (total) 2.6. Predicting the activity using the obtained qSAR models (total) 2.7. | 1. Models analysis using multivariate techniques (total) 2. Development and implementation of virtual library (total) 3. Valorification of results (total) |