Zeitschrift für Naturforschung A · 2017 · 58 citations · 15 references
PharmacyChemistryMedicinal ChemistryComputational ChemistryDrug DesignStructure-activity RelationshipsBiomolecular StructureDendritic StructureMacromolecular StructureMolecular DescriptorsMolecular StructureQuantitative Structure-activity RelationshipsDendrimersPhysicochemical PropertiesQuantum Chemical DescriptorsSurface Functional GroupsTopological Analysis Of Biomolecular StructuresTopological DescriptorsTopological DimensionTopological Indices
Abstract A topological index can be considered as transformation of chemical structure in to real number. In QSAR/QSPR study, physicochemical properties and topological indices such as Randić, Zagreb, atom-bond connectivity ABC , and geometric-arithmetic GA index are used to predict the bioactivity of chemical compounds. Dendrimers are highly branched, star-shaped macromolecules with nanometer-scale dimensions. Dendrimers are defined by three components: a central core, an interior dendritic structure (the branches), and an exterior surface with functional surface groups. In this paper we determine generalised Randić, general Zagreb, general sum-connectivity indices of poly(propyl) ether imine, porphyrin, and zinc-Porphyrin dendrimers. We also compute ABC and GA indices of these families of dendrimers.
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Characterization of molecular branching
Milan Randić · Journal of the American Chemical Society · 1975 · 3.6K citations
Bo Zhou, Nenad Trinajstić · Journal of Mathematical Chemistry · 2009 · 511 citations