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Molecules 2018, 23(10), 2533; https://doi.org/10.3390/molecules23102533

Cube-Rhombellane Related Structures: A Drug Perspective

Department of Chemistry, Faculty of Chemistry and Chemical Engineering,Babes-Bolyai University, Arany J. street 11, Cluj 400028, Romania
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Received: 12 September 2018 / Revised: 1 October 2018 / Accepted: 2 October 2018 / Published: 4 October 2018
(This article belongs to the Special Issue Receptor-Dependent QSAR Methods)
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Abstract

Rhombellanes represent a new class of structures, of which homeomorphs may be synthesized as real molecules. Cube-rhombellane is a double-shell structure, with vertices of degree 3 and 6, respectively. Several hypothetical structures/molecules were proposed and computed using molecular graph theory and coordination chemistry principles. Some geometries were optimized at the B3LYP/6-31G (d, p) level of theory, followed by harmonic vibrational frequency analysis at the same level of theory, single point data were collected in view of molecular stability evaluation. Some of the bioactive functionalized structures were also proposed and explored by molecular mechanics (MM)-based conformational analysis, to check their internal mobility. Drug-like properties of the proposed molecular structures were compared with some existing nano-molecules (fullerenes, nanotubes). ADME and other physico-chemical characteristics were computed using commercial software. Substructures of the proposed molecules, useful in a future synthesis, were provided by retro combinatorial synthesis (RECAP). Computational results obtained are promising regarding ADME properties, drug-likeness and nano-properties. View Full-Text
Keywords: rhombellane; topology; DFT; pharmacological properties rhombellane; topology; DFT; pharmacological properties
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Diudea, M.V.; Lungu, C.N.; Nagy, C.L. Cube-Rhombellane Related Structures: A Drug Perspective. Molecules 2018, 23, 2533.

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