Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
MTD-Applications in the Study of Some
Mariana Albulescu1, Dan Ciubotariu2, Corina Seiman1, Marius Olah1,
Adrian Chiriac1, Ciprian Ciubotariu3
1West University of Timisoara, Faculty of Chemistry-Biology-Geography, Department of Chemistry, St. Pestalozzi No.16, 1900 Timisoara, Romania
2University of Medicine and Pharmacy, Faculty of Pharmacy, Department of Organic Chemistry, P-ta Eftimie Murgu No.2, 1900 Timisoara, Romania
3”Politehnica” Technical University, Faculty of Automation and Computer Sciences, Department of Computer Sciences, St. Vasile Parvan No. 1, 1900 Timisoara, Romania
In this work we present the fundamentals of MTD method together with its application for QSAR study of a series of flavones as inhibitors of aldose reductase. The percentage inhibition of enzyme activity was represented by molar concentration.
The geometry of flavone derivatives has been optimized by MM+ and AM1 computer programs and a conformational analysis was performed. On the basis of computational results, the hypermolecule H was constructed by seeking the maximal superposition of the flavone derivatives. Hypermolecule H allows the mapping of receptor space in the frame of MTD algorithm.
The optimized receptor map obtained by the MTD method offers some insights about the beneficial and detrimental zones of flavone derivatives.
1 D. Ciubotariu, V. Gogonea, M. Medeleanu, Van der Waals Molecular Descriptors-Minimal Steric Difference, in QSPR/QSAR Studies by Molecular Descriptors (M. V. Diudea, ed.), Nova Science, Huntington, NY, 2001, pp. 281-361.
2 D. Amic, D. Davidovic-Amic, D. Beslo, J. Inf. Comput. Sci. 37 (1997) 581-586.