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D Plavsić

Publications and source records attributed to D Plavsić.

3 recordsLinked to original sources

Variable connectivity index for cycle-containing structures.

In the early applications of the connectivity index the index was empirically modified for some properties of cyclic structures by subtracting 1/2 from the computed value based solely on valence of vertices in the molecular graph. In this article we looked into the origin of this heuristic adjustment of the connectivity indices for cyclic structures. We have examined the relative role of carbon atoms in cycle-containing structures by differentiating carbon atoms making up a ring and carbon atoms in exocyclic bonds. We found in the case of the boiling points of cycloalkanes and alkylcycloalkanes that contributions of "cyclic" and "acyclic" atoms to molecular additivities differ somewhat.

Journal Article↗

QSAR study of 1,8-naphthyridin-4-ones as inhibitors of photosystem II.

The effect of substituents on in vitro activity of 20 1,8-naphthyridin-4-ones, a novel class of photosystem II inhibitors, was studied. A four-parameter QSAR model based on the molecular connectivity indices was developed which accounts for about 87% of the variations in inhibitory potencies of these compounds. The model suggests that the position, size, and polarity of substituents are factors that predominantly control their activity. By using physicochemical constants, a quantitative model for both 1,8-naphthyridin-4-ones and structurally related 2-trifluoromethyl-4-hydroxyquinoline derivatives was proposed.

Computer Simulation↗