Biochemistry versus Biomathematics in Molecular Medicine
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CONTRIBUTORS:
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FUNDED BY:
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GRANT PROGRAM:
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YEARS:
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2007 -
2010
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PUB TYPE:
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Grant
(ID: 458)
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GRANT AMOUNT:
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415,320
Dollars (United States of America)
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SUBJECT(S):
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Biologically Active Chemical Compounds; Molecular Topology; Biomathematics; Quantitative Structure-Activity Relationships; Molecular Medicine
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HTTP:
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PUB ID:
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103-437-674
(Last edited on
2007/10/06 09:42:48 GMT-6)
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SUMMARY:
FROM BIOCHEMISTRY AND BIOMATHEMATICS TOWARDS MOLECULAR MEDICINE IS A COMPLEX INTERDISCIPLINARY PROJECT THAT INTEGRATES BIOCHEMISTRY – MATHEMATICS – MOLECULAR MEDICINE – INFORMATICS DOMAINS, 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.
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