Characteristic study of irregularity measures of some nanotubes

Iqbal, Zahid; Aslam, Adnan; Ishaq, Muhammad; Aamir, Muhammad

doi:10.1139/cjp-2018-0619

Cited by 28 publications

(18 citation statements)

References 26 publications

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“…Futher details are given in [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46]. Recently authors computed irregularity indices of a nanotube [47]. Recently Gao et al computed irregularity measures of some dendrimer structures in [48] and molecular structures in [49].…”

Section: Preliminaries and Notationsmentioning

confidence: 99%

Imbalance-Based Irregularity Molecular Descriptors of Nanostar Dendrimers

et al. 2019

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Dendrimers are branched organic macromolecules with successive layers of branch units surrounding a central core. The molecular topology and the irregularity of their structure plays a central role in determining structural properties like enthalpy and entropy. Irregularity indices which are based on the imbalance of edges are determined for the molecular graphs associated with some general classes of dendrimers. We also provide graphical analysis of these indices for the above said classes of dendrimers.

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Section: Preliminaries and Notationsmentioning

confidence: 99%

Imbalance-Based Irregularity Molecular Descriptors of Nanostar Dendrimers

et al. 2019

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“…However, despite their vast utilities, second-generation CNTs seemed to be technically flawed for some novel applications. Ultimately, the last-generation CNTs or -doped CNTs were developed as a certain proportion of carbon atoms were replaced by other elements like nitrogen, bromine, and phosphorous [30], [31].…”

Section: Introductionmentioning

confidence: 99%

Potential Treatment of Parkinson's Disease, Using Last-Generation Carbon Nanotubes: A Bimolecular In-Silico Study

Alimohammadi

Nikzad

Khedri

et al. 2020

Preprint

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Background: Parkinson's disease (PD) is one of the most common neurodegenerative disorders. One of the underlying mechanisms of the disease is the accumulation of α-synuclein protein aggregates, including amyloids and Lewy bodies in the brain, resulting in the death of dopaminergic cells in the substantia nigra. The current treatments for PD are mainly focused on replacing dopamine. However, if these medications are stopped, the severity of PD will increase. Moreover, the drugs used for the treatment of PD are associated with considerable side effects and dietary restrictions. Therefore, necessary studies to develop more effective medications for PD seem to be indispensable. To prevent the progression of PD, avoiding the development of α-synuclein amyloids could be proposed. Methods: In this study, the effects of three last-generation nanotube-based structures on α-synuclein amyloid formation were investigated for the first time employing Molecular Dynamics (MD) simulation tools. Molecular dynamics provide a deep insight into atomic interactions and can well study α-synuclein amyloid formation at the atomic and molecular scales.Results: The molecular study results indicated that all of the nanotubes studied in this work, had strong energy interactions with α-synuclein. Therefore, nanotubes using phosphorus, nitrogen and boron dopants, have great potential to prevent α-synuclein amyloid formation. Among these nanotubes, phosphorus-doped carbon nanotube (P-CNT) has the most substantial interactions with α-synuclein. The P-CNT caused more hydrogen bonds to be formed between water and α-synuclein molecules. This phenomenon leads to a decrease in the compactness, stability, and contact area of α-synuclein proteins, which results in considerable changes in the secondary structure of α-synuclein.Conclusions: Doping nanotubes especially P-CNT could be very effective for preventing the α-synuclein amyloid formation and hence, halting the progression of PD. This molecular study paves the way for the use of the Doping nanotubes in the treatment of PD. These structures are highly tunable and flexible. Therefore, the results of this work can be developed to computational, experimental and clinical levels.

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“…Although a lot of work has been executed on the degree and distance-based indices of chemical molecular graphs, the analyses of irregularity-related indices for chemical structures are still largely limited. In [40][41][42], the irregularity indices of various chemical structures were examined. In this paper, we work out for the irregularity indices of the molecular graphs of distinct types of dendrimers.…”

Section: Introductionmentioning

confidence: 99%

On Irregularity Measures of Some Dendrimers Structures

et al. 2019

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A graph is said to be a regular graph if all its vertices have the same degree, otherwise, it is irregular. Irregularity indices are usually used for quantitative characterization of the topological structure of non-regular graphs. In numerous applications and problems in material engineering and chemistry, it is useful to be aware that how irregular a molecular structure is? Furthermore, evaluations of the irregularity of underline molecular graphs could be valuable for QSAR/QSPR studies, and for the expressive determines of chemical and physical properties, such as enthalpy of vaporization, toxicity, resistance, Entropy, melting and boiling points. In this paper, we think over the following four irregularity measures: the irregularity index by Albertson, σ irregularity index, the total irregularity index and the variance of vertex degrees. By way of graph structural estimation and derivations, we determine these irregularity measures of the molecular graphs of different classes of dendrimers.

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Characteristic study of irregularity measures of some nanotubes

Cited by 28 publications

References 26 publications

Imbalance-Based Irregularity Molecular Descriptors of Nanostar Dendrimers

Imbalance-Based Irregularity Molecular Descriptors of Nanostar Dendrimers

Potential Treatment of Parkinson's Disease, Using Last-Generation Carbon Nanotubes: A Bimolecular In-Silico Study

On Irregularity Measures of Some Dendrimers Structures

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