Department of Chemistry, Faculty of Chemistry and Chemical Engineering，Babes-Bolyai University, Arany J. street 11, Cluj 400028, Romania.
Molecules. 2018 Oct 4;23(10):2533. doi: 10.3390/molecules23102533.
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, ) 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.
菱烷代表了一类新的结构，其同晶型物可以作为真实分子合成。立方菱烷是一种具有 3 度和 6 度顶点的双壳结构。使用分子图理论和配位化学原理提出并计算了几个假设结构/分子。一些几何形状在 B3LYP/6-31G（d，p）理论水平上进行了优化，然后在相同的理论水平上进行了谐振动频率分析，为了评估分子稳定性，收集了单点数据。还通过基于分子力学（MM）的构象分析提出和探索了一些具有生物活性的功能化结构，以检查它们的内部迁移性。使用商业软件计算了所提出的分子结构的类药性和其他物理化学特性。通过回溯组合合成（RECAP）提供了有用的未来合成的建议分子结构的亚结构。获得的计算结果在 ADME 特性、类药性和纳米特性方面很有前景。
