Fullerenes patched by flowers

Pop, Raluca; Medeleanu, Mihai; Diudea, Mircea V.; Szefler, Beata; Ciosłowski, Jerzy

doi:10.2478/s11532-012-0191-2

Cited by 9 publications

(16 citation statements)

References 27 publications

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“…The stability of the considered polycyclic compounds was estimated on the total energy per C atom and highest occupied molecular orbital(HOMO)-lowest occupied molecular orbital (LUMO) gap, 63 which can represent chemical hardness and is also an indicator of the molecular kinetic stability. The aromatic character of various flowers was estimated on three criteria: magnetic nuclear-independent chemical shifts (NICS) 62 (1 Å above and below the geometric center of gravity of the ring and in the middle of the aromatic ring), energetic (heats of formation) and geometric HOMA index (Figures 9 and 10).…”

Section: Circulenesmentioning

confidence: 99%

“…The aromatic character of various flowers was estimated on three criteria: magnetic nuclear-independent chemical shifts (NICS) 62 (1 Å above and below the geometric center of gravity of the ring and in the middle of the aromatic ring), energetic (heats of formation) and geometric HOMA index (Figures 9 and 10). 63 was proposed 64 as the seed of D5. However, the classical diamond is Diamond D6 [66][67][68][69][70][71][72] (Figure 11A), built of hexagonal rings with sp3 carbon atoms, and it is used in technology and jewelry because of its mechanical characteristics and esthetic appeal.…”

Section: Circulenesmentioning

confidence: 99%

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Nanotechnology, from quantum mechanical calculations up to drug delivery

Szefler¹

2018

IJN

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There are several reasons why nanotechnology is currently considered as the leader among the most intensively developing research trends. Nanomatter often exhibits new properties, other than those of the morphology of a continuous solid. Also, new phenomena appear at the nanoscale, which are unknown in the case of microcrystalline objects. For this reason, nanomaterials have already found numerous applications that are described in this review. However, among intensively developed various branches of nanotechnology, nanomedicine and pharmacology stand out particularly, which opens new possibilities for the development of these disciplines, gives great hope for the creation of new drugs in which toxicological properties are reduced to a minimum, reduces the doses of medicines, offers targeted treatment and increases diagnostic possibilities. Nanotechnology is the source of a great revolution in medicine. It gives great hope for better and faster treatment of many diseases and gives hope for a better tomorrow. However, the creation of new “nanodrugs” requires a special understanding of the properties of nanoparticles. This article is a review work which determines and describes the way of creating new nanodrugs from ab initio calculations by docking and molecular dynamic applications up to a new medicinal product, as a proposal for the personalized medicine, in the early future.

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Section: Circulenesmentioning

confidence: 99%

Section: Circulenesmentioning

confidence: 99%

Nanotechnology, from quantum mechanical calculations up to drug delivery

Szefler¹

2018

IJN

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“…Rhombellanes may be synthesized as real molecules, which represent a new class of hypothetical structures. Quantum calculations (at the B3LYP/6-31G (d, p) level of theory) [14,15] support the hypothesis that these substructures (at every level of complexity) are energetically feasible in the hope of a real synthesis [16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Docking of Cisplatin on Fullerene Derivatives and Some Cube Rhombellane Functionalized Homeomorphs

Szefler¹,

Czeleń²

2019

Symmetry

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Cisplatin (cisPt) is one of the strongest anticancer agents with proven clinical activity against a wide range of solid tumors. Its mode of action has been linked to its ability to crosslink with the canonical purine bases, primarily with guanine. Theoretical studies performed at the molecular level suggest that such nonspecific interactions can also take place with many competitive compounds, such as vitamins of the B group, containing aromatic rings with lone-pair orbitals. This might be an indicator of reduction of the anticancer therapeutic effects of the Cisplatin drug in the presence of vitamins of the B group inside the cell nucleus. That is why it seems to be important to connect CisPt with nanostructures and in this way prevent the drug from combining with the B vitamins. As a proposal for a new nanodrug, an attempt was made to implement Cispaltin (CisPt) ligand on functionalized C 60 fullerenes and on a cube rhombellane homeomorphic surface. The symmetry of the analyzed nanostructures is an important factor determining the mutual affinity of the tested ligand and nanocarriers. The behavior of Cisplatin with respect to rhombellane homeomorphs and functionalized fullerenes C 60 , in terms of their (interacting) energy, geometry and topology was studied and a detailed analysis of structural properties after docking showed many interesting features.

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“…The stability of compounds is directly related to the number and type of heteroatoms, as well as to the substitution pattern, the N-and P-doped fullerenes being thermodynamically favoured in comparison to their boron analogues [16]. In another study [13], various isomers of N-doped fullerenes of the type C 42 N 18 and C 40 N 20 have been investigated, including structures with separated N atoms and nitrogen belts. The results outlined a reasonable stability for the compounds with a belt of N atoms, with possible applications in molecular electronics [13].…”

Section: Introductionmentioning

confidence: 99%

“…Our previous studies dealt with the investigation of aromaticity of fullerenes and their precursors [17][18], as well as of their N-and P-substituted analogues [19][20][21][22]. A comparison between the calculated properties of both fullerenes and circulene-type precursors was made.…”

Section: Introductionmentioning

confidence: 99%

The influence of aza-substitution on the aromaticity of sumanene

Medeleanu¹,

Pop²,

Andoni³

et al. 2017

Studia UBB Chemia

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ABSTRACT. The influence of aza-substitution on sumanene and C52 fullerene was investigated. Various substitution patterns, derived for the structures of pyrrole, indolizine and pyridine have been proposed and aromaticity indices like HOMA, NICS, delocalization indices PDI and FLU were considered, at B3LYP/6-311+G(d) level of theory. The results outlined an enhanced aromatic character for the sumanene derivatives where similar aza-substitution patterns as encountered in pyrrole and indolizine have been considered.

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Fullerenes patched by flowers

Cited by 9 publications

References 27 publications

Nanotechnology, from quantum mechanical calculations up to drug delivery

Nanotechnology, from quantum mechanical calculations up to drug delivery

Docking of Cisplatin on Fullerene Derivatives and Some Cube Rhombellane Functionalized Homeomorphs

The influence of aza-substitution on the aromaticity of sumanene

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