Topological Indices of Some Chemical Structures Applied for the Treatment of COVID-19 Patients

Abstract Dendrimers are large and complex molecules with very well defined chemical structures. More importantly, dendrimers are highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core. Topological indices are numbers associated with molecular graphs for the purpose of allowing quantitative structure-activity relationships. These topological indices correlate certain physico-chemical properties such as the boiling point, stability, strain energy, and others, of chemical compounds. In this article, we determine hyper-Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials for hetrofunctional dendrimers, triangular benzenoids, and nanocones.

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Zagreb Connection Index of Drugs Related Chemical Structures

Biointerface Research in Applied Chemistry ◽

10.33263/briac114.1192011930 ◽

2020 ◽

Vol 11 (4) ◽

pp. 11920-11930

Keyword(s):

Molecular Structure ◽

Structure Analysis ◽

Topological Indices ◽

Molecular Structures ◽

Connection Number ◽

Chemical Structures ◽

Molecular Structure Analysis

Topological indices are used to test the medicine and pharmacology characteristics of drugs and their molecular structures. The modified first Zagreb connection number index is defined to be used in the analysis of drug structures. In this paper, by means of drug molecular structure analysis and vertex partitioning method, we compute the modified first Zagreb connection number index of graphene, polyomino chains, and Benzenoid systems, etc. These structures are used widely in molecular drug graphs.

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Multiplicative degree based topological indices of some chemical structures in drug

Proyecciones (Antofagasta) ◽

10.22199/issn.0717-6279-2020-05-0082 ◽

2020 ◽

Vol 39 (5) ◽

pp. 1347-1364

Author(s):

Murat Cancan ◽

Sourav Mondal ◽

Nilanjan De ◽

Anita Pal

Keyword(s):

Topological Indices ◽

Chemical Structures

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M-Polynomial and Degree Based Topological Indices of Some Nanostructures

Symmetry ◽

10.3390/sym12050831 ◽

2020 ◽

Vol 12 (5) ◽

pp. 831 ◽

Cited By ~ 7

Author(s):

Zahid Raza ◽

Mark Essa K. Sukaiti

Keyword(s):

Graphical Representation ◽

Chemical Properties ◽

Chemical Compounds ◽

Detailed Comparison ◽

Topological Indices ◽

Chemical Structures

The association of M-polynomial to chemical compounds and chemical networks is a relatively new idea, and it gives good results about the topological indices. These results are then used to correlate the chemical compounds and chemical networks with their chemical properties and bioactivities. In this paper, an effort is made to compute the general form of the M-polynomials for two classes of dendrimer nanostars and four types of nanotubes. These nanotubes have very nice symmetries in their structural representations, which have been used to determine the corresponding M-polynomials. Furthermore, by using the general form of M-polynomial of these nanostructures, some degree-based topological indices have been computed. In the end, the graphical representation of the M-polynomials is shown, and a detailed comparison between the obtained topological indices for aforementioned chemical structures is discussed.

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Computing topological indices of chemical structures of the conductive 2D MOFs

Journal of Information and Optimization Sciences ◽

10.1080/02522667.2020.1773021 ◽

2020 ◽

pp. 1-16

Author(s):

Ali Ahmad ◽

Muhammad Faisal Nadeem ◽

Kashif Elahi ◽

Roslan Hasni

Keyword(s):

Topological Indices ◽

Chemical Structures

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The Generalized Zagreb Index of Some Carbon Structures

Acta Chemica Iasi ◽

10.2478/achi-2018-0007 ◽

2018 ◽

Vol 26 (1) ◽

pp. 91-104 ◽

Cited By ~ 2

Author(s):

Prosanta Sarkar ◽

Nilanjan De ◽

Anita Pal

Keyword(s):

Graph Theory ◽

Physicochemical Properties ◽

Topological Indices ◽

Zagreb Index ◽

Chemical Graph ◽

Chemical Structures ◽

Chemical Graph Theory ◽

Carbon Structures

Abstract In chemical graph theory, chemical structures are model edthrough a graph where atoms are considered as vertices and edges are bonds between them. In chemical sciences, topological indices are used for understanding the physicochemical properties of molecules. In this work, we study the generalized Zagreb index for three types of carbon allotrope’s theoretically.

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M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems

Journal of Chemistry ◽

10.1155/2018/8213950 ◽

2018 ◽

Vol 2018 ◽

pp. 1-8 ◽

Cited By ~ 8

Author(s):

Young Chel Kwun ◽

Ashaq Ali ◽

Waqas Nazeer ◽

Maqbool Ahmad Chaudhary ◽

Shin Min Kang

Keyword(s):

Graph Theory ◽

Biological Properties ◽

Vital Role ◽

Topological Indices ◽

Molecular Topology ◽

Chemical Graph ◽

Chemical Structures ◽

Research Fields ◽

Chemical Graph Theory ◽

Active Research

Chemical graph theory is a branch of mathematical chemistry which has an important effect on the development of the chemical sciences. The study of topological indices is currently one of the most active research fields in chemical graph theory. Topological indices help to predict many chemical and biological properties of chemical structures under study. The aim of this report is to study the molecular topology of some benzenoid systems. M-polynomial has wealth of information about the degree-based topological indices. We compute M-polynomials for triangular, hourglass, and jagged-rectangle benzenoid systems, and from these M-polynomials, we recover nine degree-based topological indices. Our results play a vital role in pharmacy, drug design, and many other applied areas.

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Topological Indices of Certain Transformed Chemical Structures

Journal of Chemistry ◽

10.1155/2020/3045646 ◽

2020 ◽

Vol 2020 ◽

pp. 1-7 ◽

Cited By ~ 1

Author(s):

Xuewu Zuo ◽

Jia-Bao Liu ◽

Hifza Iqbal ◽

Kashif Ali ◽

Syed Tahir Raza Rizvi

Keyword(s):

Carbon Nanotube ◽

Line Graph ◽

Topological Indices ◽

Connectivity Index ◽

Zagreb Index ◽

Harmonic Index ◽

Chemical Structures ◽

Augmented Zagreb Index ◽

Carbon Nanotube Networks ◽

Atom Bond

Topological indices like generalized Randić index, augmented Zagreb index, geometric arithmetic index, harmonic index, product connectivity index, general sum-connectivity index, and atom-bond connectivity index are employed to calculate the bioactivity of chemicals. In this paper, we define these indices for the line graph of k-subdivided linear [n] Tetracene, fullerene networks, tetracenic nanotori, and carbon nanotube networks.

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Editorial: Topological investigations of chemical networks

Main Group Metal Chemistry ◽

10.1515/mgmc-2021-0030 ◽

2021 ◽

Vol 44 (1) ◽

pp. 267-269

Author(s):

Muhammad Javaid ◽

Muhammad Imran

Keyword(s):

Information Science ◽

Biological Activities ◽

Chemical Properties ◽

Vital Role ◽

Topological Indices ◽

Molecular Structures ◽

Quantitative Structure ◽

Structure Property ◽

Chemical Structures ◽

Interdisciplinary Field

Abstract The topic of computing the topological indices (TIs) being a graph-theoretic modeling of the networks or discrete structures has become an important area of research nowadays because of its immense applications in various branches of the applied sciences. TIs have played a vital role in mathematical chemistry since the pioneering work of famous chemist Harry Wiener in 1947. However, in recent years, their capability and popularity has increased significantly because of the findings of the different physical and chemical investigations in the various chemical networks and the structures arising from the drug designs. In additions, TIs are also frequently used to study the quantitative structure property relationships (QSPRs) and quantitative structure activity relationships (QSARs) models which correlate the chemical structures with their physio-chemical properties and biological activities in a dataset of chemicals. These models are very important and useful for the research community working in the wider area of cheminformatics which is an interdisciplinary field combining mathematics, chemistry, and information science. The aim of this editorial is to arrange new methods, techniques, models, and algorithms to study the various theoretical and computational aspects of the different types of these topological indices for the various molecular structures.

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On Face Index of Silicon Carbides

Discrete Dynamics in Nature and Society ◽

10.1155/2020/6048438 ◽

2020 ◽

Vol 2020 ◽

pp. 1-8

Author(s):

Xiujun Zhang ◽

Ali Raza ◽

Asfand Fahad ◽

Muhammad Kamran Jamil ◽

Muhammad Anwar Chaudhry ◽

...

Keyword(s):

Physical Properties ◽

Computer Networks ◽

Chemical Structure ◽

Topological Indices ◽

Graph Invariant ◽

Graph Invariants ◽

Chemical Structures ◽

Boiling Points ◽

Silicon Carbides ◽

The Face

Several graph invariants have been defined and studied, which present applications in nanochemistry, computer networks, and other areas of science. One vastly studied class of the graph invariants is the class of the topological indices, which helps in the studies of chemical, biological, and physical properties of a chemical structure. One recently introduced graph invariant is the face index, which can assist in predicting the energy and the boiling points of the certain chemical structures. In this paper, we drive the analytical closed formulas of face index of silicon carbides Si2C3−Ia,b, Si2C3−IIa,b, Si2C3−IIIa,b, and SiC3−IIIa,b.

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