On Topological Indices and QSPR Analysis of Drugs Used for the Treatment of Breast Cancer

Bokhary, Syed Ahtsham Ul Haq; Adnan, Adnan; Siddiqui, Muhammad Kamran; Cancan, Murat

doi:10.1080/10406638.2021.1977353

Cited by 48 publications

(21 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These properties may include the algebraic properties of the zero divisor graphs and the physio chemical properties of the chemical structures. By adopting this strategy, several researchers studied different objects such as algebraic objects [1], pysio-chemical properties of chemical structures [2][3][4], drugs used for breast cancer treatment [5], and interconnection networks [6]. The analysis of networks, such as Butterfly network [7], Benes network [8,9], Interconnection network [6,10] and David-derived network [11] through similar approach, is one of the most recent developments in the field of graph theory.…”

Section: Introductionmentioning

confidence: 99%

On Some Ev-Degree and Ve-Degree Dependent Indices of Benes Network and營ts Derived Classes

Wang¹,

Arshad²,

Fahad³

et al. 2023

Computer Modeling in Engineering &Amp; Sciences

View full text Add to dashboard Cite

One of the most recent developments in the field of graph theory is the analysis of networks such as Butterfly networks, Benes networks, Interconnection networks, and David-derived networks using graph theoretic parameters. The topological indices (TIs) have been widely used as graph invariants among various graph theoretic tools. Quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) need the use of TIs. Different structure-based parameters, such as the degree and distance of vertices in graphs, contribute to the determination of the values of TIs. Among other recently introduced novelties, the classes of ev-degree and ve-degree dependent TIs have been extensively explored for various graph families. The current research focuses on the development of formulae for different ev-degree and ve-degree dependent TIs for s− dimensional Benes network and certain networks derived from it. In the end, a comparison between the values of the TIs for these networks has been presented through graphical tools.

show abstract

Section: Introductionmentioning

confidence: 99%

On Some Ev-Degree and Ve-Degree Dependent Indices of Benes Network and營ts Derived Classes

Wang¹,

Arshad²,

Fahad³

et al. 2023

Computer Modeling in Engineering &Amp; Sciences

View full text Add to dashboard Cite

show abstract

“…Among the degree based topological indices, the Zagreb index is the oldest one, introduced by Gutman and Trinajstic 2 in 1972. Degree based topological indices plays important role in QSPR and QSAR analysis 3–9 …”

Section: Introductionmentioning

confidence: 99%

“…Degree based topological indices plays important role in QSPR and QSAR analysis. [3][4][5][6][7][8][9] The topological indices are calculated by converting the chemical compounds into a molecular graph G = (V, E) by considering atoms as vertices and bonds between the atoms as edges where V(G) is the vertex set and E(G) is the edge set of a molecular graph G. The number of vertices and edges are denoted by…”

mentioning

confidence: 99%

ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices

Tamilarasi

Balamurugan

2022

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Chemical graph theory is one of the important fields in mathematical chemistry which provides a useful tool called topological indices which transforms chemical structure of a molecule into a numerical value. Topological indices are used to investigate physicochemical properties, pharmaco‐kinetic properties, biological activity in quantitative structure property relationship (QSPR) and quantitative structure–activity relationship. The most life‐threatening disease the world facing is COVID‐19 and its prominent variants like alpha, beta, delta and omicron variants. The delta and omicron variants are deemed one of the most contagious strains of the SARS‐CoV‐2 virus. Since there is no exact drug for these variants, but researches are been carried out with some existing and new drugs which are effective against delta and omicron variants. Favipiravir, Baricitinib, Fluvoxamine, Nirmatrelvir and Molnupiravir are some of the drugs currently used to treat COVID‐19 omicron variant. In this paper QSPR model is designed to predict some selected physicochemical properties and ADMET properties of the above aforesaid drugs by using some degree‐based indices such as first K Banhatti index, second K Banhatti index, first K hyper Banhatti index, second K hyper Banhatti index, modified first K Banhatti index, modified second K Banhatti index and harmonic K Banhatti index via M‐Polynomial. The relationship analyses for the physicochemical and ADMET properties with the degree‐based indices are done by using the quadratic and cubic regression method respectively. The results obtained can be expanded to correlate several other properties associated with drugability of potential candidates that can further be utilized to construct a disease‐based library of drugs.

show abstract

“…The atom bond connectivity index admits a strong link with heat of formation of branched alkanes and the strain energy of cycloalkanes [14,15]. Recently, the geometric arithmetic and atom bond connectivity indices of Guar gum and its derivatives [16], linear graphs of molecular cactus chain networks and their subdivisions [17], geranyl and farnesyl penicillin G bioconjugate with and without a sensitive bond [18], drugs used for the treatment of breast cancer [19] and polycyclic aromatic hydrocarbons [20] are calculated to relate with the QSPR.…”

Section: Introductionmentioning

confidence: 99%

Analysis of a Productive Topological Index Correlated to Fullerenes’ Physical Properties

et al. 2022

View full text Add to dashboard Cite

Fullerene is a cage-like carbon allotrope admitting a vast range of applications. Some of the important fullerenes are C54,C58,C60,C70,C74,C76,C78,C80C82,C84,C86,C90. The physical properties of fullerenes can be exhibited using the degree-based topological indices. The sum based geometric arithmetic index is significant in this manner. The sum based atomic bond connectivity, Randic, first and second Zagreb indices are well known topological indices. We have determined the regression relation between each of these indices and the sum based geometric arithmetic index. Moreover, the correlation coefficient is also calculated. Correlation is a symmetric relation, as it provides association between two variables. On the basis of regression analysis and correlation coefficient, it was found that each of this index is strongly related to the sum based geometric arithmetic index. Moreover, we have computed the regression relations concerning the physical properties depending on the sum based geometric arithmetic index. The physical properties include binding energies, Ramsauer-Townsend minima, shape resonances and heat of formation of fullerene molecules. It was concluded that the sum based GA index is the best in presenting the heat of the formation of molecules.

show abstract

On Topological Indices and QSPR Analysis of Drugs Used for the Treatment of Breast Cancer

Cited by 48 publications

References 20 publications

On Some Ev-Degree and Ve-Degree Dependent Indices of Benes Network and營ts Derived Classes

On Some Ev-Degree and Ve-Degree Dependent Indices of Benes Network and營ts Derived Classes

ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices

Analysis of a Productive Topological Index Correlated to Fullerenes’ Physical Properties

Contact Info

Product

Resources

About