Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices

Huilgol, Medha Itagi; Sriram, V.; Balasubramanian, K.

doi:10.1080/00268976.2021.1987542

Cited by 23 publications

(15 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our computed data in Table 8 support the same trend. Furthermore, our other topological properties computed here exhibit very promising QSAR relations with other properties of such polycyclic aromatic compounds such as toxicity and biological activities as shown in a recent study on a large set of polycyclic aromatic compounds [64,80]. At present, there are no experimental data pertinent to toxicity or measurable bioactivities of WNRs.…”

Section: Applications To Stabilities and Spectroscopy Of Wavy Zigzag ...supporting

confidence: 51%

“…As these topological descriptors are invariant to labelings, they play a vital role in the quantitative analysis of structural activity, property, and toxicity relationships (QSAR/QSPR/QSTR) [54]. A wide range of topological descriptors have been developed to date for the characterization of chemical structures and nanomaterials [43,[55][56][57][58][59][60][61][62][63][64][65]. In this paper, we compute two different classes of topological descriptors for wave-like graphene-based nanoribbons.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Arockiaraj¹,

Fiona²,

Kavitha³

et al. 2022

Molecules

View full text Add to dashboard Cite

Low-dimensional graphene-based nanomaterials are interesting due to their cutting-edge electronic and magnetic properties. Their large surface area, strong mechanical resistance, and electronic properties have enabled potential pharmaceutical and opto-electronic applications. Graphene nanoribbons (GNRs) are graphene strips of nanometer size possessing zigzag and armchair edge geometries with tunable widths. Despite the recent developments in the characterization, design and synthesis of GNRs, the study of electronic, magnetic and topological properties, GNRs continue to pose a challenge owing to their multidimensionality. In this study, we obtain the topological and electronic properties of a series of wave-like nanoribbons comprising nanographene units with zigzag-shaped edges. The edge partition techniques based on the convex components are employed to compute the mathematical formulae of molecular descriptors for the wave-like zigzag GNRs. We have also obtained the spectral and energetic properties including HOMO-LUMO gaps, bond delocalization energies, resonance energies, 13C NMR and ESR patterns for the GNRs. All of these computations reveal zero to very low HOMO-LUMO gaps that make these nanoribbons potential candidates for topological spintronics.

show abstract

Section: Applications To Stabilities and Spectroscopy Of Wavy Zigzag ...supporting

confidence: 51%

Section: Introductionmentioning

confidence: 99%

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Arockiaraj¹,

Fiona²,

Kavitha³

et al. 2022

Molecules

View full text Add to dashboard Cite

show abstract

“…In 2015, Deutsch and Klawzar provided nine closed formulas for the topological indices using the M‐polynomial [22]. Following that, a significant amount of calculation on various molecular graphs was carried out in this field [23–31]. The M‐polynomial [22] is a rich source of topological indices based on degrees that are correlated to the chemical characteristics of the material under study.…”

Section: Introductionmentioning

confidence: 99%

Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine

Abirami,

Raj,

Siddiqui

et al. 2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In graph theory, a topological index is an important descriptor that helps analyze the physicochemical properties of the structure of chemical compounds through a chemical graph. Degree‐based topological indices have been extensively studied and linked to a variety of chemical properties. This work aims to construct a complex ruthenium‐bipyridine polymer structure involving triphenylamine, which will be useful in the manufacture of organic light‐emitting diodes, solar cells, organic field‐effect transistors, and photorefractive materials, especially as hole transport material. In order to study this novel complex ruthenium bipyridine structure, we employ a reliable mathematical tool called M‐polynomial and NM‐polynomial of the topological index, which displays some physical and chemical properties in numerical form.

show abstract

“…When paired with entropy measures, topological indices can be a potent tool in QSAR and QSPR studies. As a result of their application in quantitative structure-activity and quantitative structure-property relationships (QSPR), these indices have attracted a lot of attention in recent years [30][31][32][33][34][35][36]. The topological indices mentioned in Table 1 have useful applications in thermodynamics, drug discovery, and development on QSPR and QSAR study of molecules and other fields.…”

mentioning

confidence: 99%

On computation of degree based entropy measures for terpyridine complex nanosheet

Renai,

Roy

2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

On comparing the various approaches in determining entropy measures, Shannon's strategy plays a significant role in computing information entropy, as it involves the analysis and quantification of the data's information transmission and complexity in diverse fields of science. By considering the essentiality of information‐theoretic entropy and its future implications for physicochemical and biological aspects, this manuscript focuses on investigating a standard variant of Shannon's approach for computing entropy measures using certain degree‐based topological indices for a particular Terpyridine Complex () structure namely, Terpyridine Complex Nanosheet (). In addition, from the computational analysis of entropy measures, compared to other entropies, the entropies measured using Zagreb and hyper‐Zagreb indices exhibit a higher level of significance, which has potential applications in QSPR and QSAR analysis.

show abstract

Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices

Cited by 23 publications

References 66 publications

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine

On computation of degree based entropy measures for terpyridine complex nanosheet

Contact Info

Product

Resources

About