Degree-based topological indices on anticancer drugs with QSPR analysis

Shanmukha, M. C.; Basavarajappa, N.S.; Shilpa, K; Usha, A.

doi:10.1016/j.heliyon.2020.e04235

Cited by 77 publications

(37 citation statements)

References 15 publications

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“…Experiments has depicted that there is a strong relation between alkanes and anticancer drugs in respect of their chemical structure. In this regard, Shanmukha et al [16] has analyzed correlation of topological indices with physicochemical characteristics of anticancer drugs. In a similar study in ref.…”

Section: Introduction and Preliminary Resultsmentioning

confidence: 99%

Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones

Zobair

Malik

Shaker

2021

Int J of Quantum Chemistry

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Conjugated open‐ended cones in which the configured pentagons are consistent, lies in the circle of Fries Kekule structure. This nonadjacent tightest configuration of pentagons as shown in Figure 1 is consistent with a Fries Kekule structure and thus provides the most stable cone. In the study, various topological indices of the same structure in regard of physico‐concoction resources and bioactivity of substance mixtures are studied which further helps to study the behavior of chemical compounds. In this regard, Zagreb indices M1*()G and M2*()G of a molecular graph G is used to evaluate the complexity in chemical systems and biological organisms. In this article, we consider two complex families of stable carbon nanocones and compute their ECI, TEI, and eccentricity‐based Zagreb indices.

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Section: Introduction and Preliminary Resultsmentioning

confidence: 99%

Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones

Zobair

Malik

Shaker

2021

Int J of Quantum Chemistry

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“…Degree-based topological indices are widely used descriptors in QSAR/QSPR modeling due to their easy understandability, applicability, ease of computation, and their derivation without any experimental effort. QSPRs were developed recently for a set of seventeen anticancer drugs from amathaspiramide-E to tambjamine-K by using a set of thirteen degree-based topological indices [19]. Recently, Sarkar et al [20] developed a QSAR model to predict the DNA-binding constant and growth-inhibiting concentration of twenty-three anthracycline drugs by using first Zagreb index, second Zagreb index, and several others topological indices.…”

Section: Introductionmentioning

confidence: 99%

On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR

Kirmani

Ali

Azam

et al. 2021

Journal of Chemistry

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The design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. These properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Generalization of descriptors may reduce not only the number of molecular graph-based descriptors but also improve existing results and provide a better correlation to several molecular properties. Recently introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. In this article, we propose the general ve-inverse sum indeg index ISI α , β ve G and general ve-Zagreb index M α ve G of graph G and compute ISI α , β ve G , M α ve G , and M α ev G (general ev-degree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. Several ve-degree- and ev-degree-based topological indices are obtained as a special case of ISI α , β ve G , M α ve G , and M α ev G . Furthermore, QSPR analysis of ISI α , β ve G , M α ve G , and M α ev G for particular values of α and β is performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates.

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“…Structural isomers are molecules with same structural formula but with different atomic organisation pattern where stereoisomers are molecules in which molecular bonds are of same order but with different spatial arrangements. Topological index is a numerical descriptor or a number depicting the chemical structure [1,2,15,16]. There are two types of topological indices called degree based and distance based topological indices.…”

Section: Introductionmentioning

confidence: 99%

Cyclohexane based isomers discrimination using topological indices

Kumar¹,

Shanmukha²,

Basavarajappa³

et al. 2021

Malaya J. Mat.

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The isomers are the structures with same molecular formulae but with different structures. Cyclohexane isomers consists of an atom or group of atoms linked to cyclohexane itself. The cyclohexane based isomers are examined and topological indices such as Wiener, Balaban and Randic indices are calculated by using the molecular graphs distance matrix D S and D M matrix, where D M matrix includes the data of the superior distances. In our proposed work, we have analyzed the Wiener index, Balaban index and Randic index of cyclohexane based isomers.

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Degree-based topological indices on anticancer drugs with QSPR analysis

Cited by 77 publications

References 15 publications

Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones

Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones

On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR

Cyclohexane based isomers discrimination using topological indices

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