A New Tool for QSPR Researches: ev-degree Randić Index

Ediz, Süleyman

doi:10.18466/cbayarfbe.339313

Cited by 23 publications

(19 citation statements)

References 6 publications

(1 reference statement)

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“…The ve-degree, denoted by ξ ve (x 1 ), of any vertex x 1 ∈ V is the number of different edges that are incident to any vertex from the N [x 1 ]. For details see [37]- [41]. We define general ve-degree topological invariant T(G) as follows:…”

Section: V E-degree Topological Descriptorsmentioning

confidence: 99%

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Computation of Vertex-Edge Degree Based Topological Descriptors for Metal Trihalides Network

2021

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In recent past 2D metal trihalides have evolved as useful gapless semiconductor due to their physical properties like low dimensional magnetism and thermo electric performance. Such highly appreciable physical properties of these material are because enormous natural properties like halfmetallicity, polarization, spin-orbit coupling impacts, layered structure and low cost. Layered formation of these materials provides an opportunity for the field of mathematical chemistry for identification of patterns and computation of mathematical properties. This article is dedicated to compute vertex-edgedegree based topological characterization of 2D trihalides. General mathematical expressions of several vertex-edge-degree based topological indices are presented in terms of research outcomes so they can be effectively used in future industrial projects.INDEX TERMS degree; topological descriptors; metal trihalides network.

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Section: V E-degree Topological Descriptorsmentioning

confidence: 99%

“…Zhong and Ediz [36], [37] defined Harmonic index and most of work is done by using classical degree concept. Recently, Chellali et al [38] introduced new degree concepts namely, "ve-degree and ev-degree".…”

Section: Introductionmentioning

confidence: 99%

Computation of Vertex-Edge Degree Based Topological Descriptors for Metal Trihalides Network

2021

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“…It has been shown that the ev-degree Zagreb index, the ve-degree Zagreb index, and the ve-degree Randić indices have a better correlation than the Wiener, Zagreb, and Randić indices for predicting certain basic physicochemical properties of octanes. Later, Ediz defined the ev-degree Randić index as R ev (G) � e∈E(G) d ev (e) − (1/2) and show that it gives a better correlation than the Randić index to predict the entropy, acentric factor, and standard enthalpy of vaporization of octanes [25]. Sahin and Ediz [26] have shown that ev-degree and ve-degree Narumi-Katayama indices can be used as potential tools for QSPR analysis.…”

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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“…The classical degree-based frameworks then have been transformed into ve-degree and ev-degree Zagreb and Randic indices in. [29][30][31] The ve-degree Zagreb index has been shown to have a greater predictive ability than the classic Zagreb index.…”

Section: Introductionmentioning

confidence: 99%

Topological Study of Hydroxychloroquine Conjugated Molecular Structure Used for Novel Coronavirus (COVID-19) Treatment

Rauf

Ishtiaq

Siddiqui

2021

Polycyclic Aromatic Compounds

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The novel coronavirus disease 2019 (Covid-19) is a mutating and recombining pandemic that potentially spreading through an infected person in droplet-generated forms that have affected more than 200 countries and endanger the entire globe. There is no clear strategy for the care of COVID-19 cases. Moreover, experts across the globe are working actively to develop medicinal or anti-virus drugs. On the basis of recent clinical findings and recommendations, the study examined a variety of new medications that have shown antiviral activity against SARS-CoV-2, among other drugs, antimalarial medications Chloroquine (CQ) and Hydroxychloroquine (HCQ) have gained significant publicity to have promising effects against SARS-CoV-2. Linking a bioactive substance to a biocompatible polymer typically provides various concerns, such as improved drug solubilization, improved modification, precise restriction, and controlled discharge. An enormous number of medical analyses have confirmed that the characteristics of medical drugs have a nearby connection with their atomic structure. Medication properties can be acquired by considering the atomic structure of relating drugs. The calculation of the topological index of a medication structure empowers researchers to have a superior comprehension of the physical science and bio-organic attributes of drugs. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the Hydroxyethyl Starch and Hydroxychloroquine (HCQ-HEC) bioconjugate molecular structure.

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A New Tool for QSPR Researches: ev-degree Randić Index

Cited by 23 publications

References 6 publications

Computation of Vertex-Edge Degree Based Topological Descriptors for Metal Trihalides Network

Computation of Vertex-Edge Degree Based Topological Descriptors for Metal Trihalides Network

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

Topological Study of Hydroxychloroquine Conjugated Molecular Structure Used for Novel Coronavirus (COVID-19) Treatment

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