scholarly journals Irregularity Measures for Benzene Ring Embedded in P-Type Surface

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Yun Liu ◽  
Aysha Siddiqa ◽  
Yu-Ming Chu ◽  
Muhammad Azam ◽  
Muhammad Asim Raza Basra ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Benzene Ring ◽  
Chemical Compound ◽  
Topological Index ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Single Number ◽  
P Type

A topological index is an important tool in predicting physicochemical properties of a chemical compound. Topological indices help us to assign a single number to a chemical compound. Drugs and other chemical compounds are frequently demonstrated as different polygonal shapes, trees, graphs, etc. In this paper, we will compute irregularity indices for the benzene ring embedded in a P-type surface BRp and the simple bounded dual of the benzene ring embedded in a P-type surface SBRp.

scholarly journals A Computational Approach on Acetaminophen Drug using Degree-Based Topological Indices and M-Polynomials

2021 ◽  
Vol 12 (6) ◽  
pp. 7249-7266
Keyword(s):  
Biological Activity ◽  
Physicochemical Properties ◽  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Computational Approach ◽  
Topological Indices ◽  
Numerical Representation ◽  
Essential Drug

Topological index is a numerical representation of a chemical structure. Based on these indices, physicochemical properties, thermodynamic behavior, chemical reactivity, and biological activity of chemical compounds are calculated. Acetaminophen is an essential drug to prevent/treat various types of viral fever, including malaria, flu, dengue, SARS, and even COVID-19. This paper computes the sum and multiplicative version of various topological indices such as General Zagreb, General Randić, General OGA, AG, ISI, SDD, Forgotten indices M-polynomials of Acetaminophen. To the best of our knowledge, for the Acetaminophen drugs, these indices have not been computed previously.

scholarly journals M-Polynomial and Topological Indices of Benzene Ring Embedded in P-Type Surface Network

2019 ◽  
Vol 2019 ◽  
pp. 1-9 ◽  
Author(s):  
Hong Yang ◽  
A. Q. Baig ◽  
W. Khalid ◽  
Mohammad Reza Farahani ◽  
Xiujun Zhang
Keyword(s):  
Benzene Ring ◽  
Graphical Representation ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Surface Network ◽  
P Type

The representation of chemical compounds and chemical networks with the M-polynomials is a new idea, and it gives nice and good results of the topological indices. These results are used to correlate the chemical compounds and chemical networks with their chemical properties and bioactivities. In this article, particular attention will be put on the derivation of M-polynomial for the benzene ring embedded in the P-type surface network in 2D. Furthermore, the topological indices based on the degrees are also derived by using the general form of M-polynomial of the benzene ring embedded in the P-type surface network BRm,n. In the end, the graphical representation and comparison of the M-polynomial and the topological indices of the benzene ring embedded in the P-type surface network in 2D are described.

scholarly journals Multiplicative Degree Based Topological Indices of Nanostar Dendrimers

2020 ◽  
Vol 11 (1) ◽  
pp. 7700-7711 ◽  
Keyword(s):  
Physicochemical Properties ◽  
Building Block ◽  
Boiling Point ◽  
Topological Index ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Pharmaceutical Sciences ◽  
Molecular Topology ◽  
Acentric Factor ◽  
Branched Nanostructures

A topological index is a numerical quantity connected with a graph describing the molecular topology of the graph. It can predict different physicochemical properties such as boiling point, entropy, acentric factor etc. of chemical compounds. Dendrimers are highly branched nanostructures that are regarded as a building block in nanotechnology having wide applications. In this paper, multiplicative degree-based topological indices are computed for some nanostar dendrimers. The derived results have the potential for implementation in the chemical, biological, and pharmaceutical sciences.

scholarly journals Irregularity Measures for Metal-Organic Networks

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Xuan Guo ◽  
Yu-Ming Chu ◽  
Muhammad Khalid Hashmi ◽  
Abaid Ur Rehman Virk ◽  
Jingjng Li
Keyword(s):  
Molecular Structure ◽  
Physicochemical Properties ◽  
Topological Index ◽  
Molecular Graph ◽  
Chemical Compounds ◽  
Metal Organic ◽  
Single Number ◽  
Organic Networks

Topological index plays an important role in predicting physicochemical properties of a molecular structure. With the help of the topological index, we can associate a single number with a molecular graph. Drugs and other chemical compounds are frequently demonstrated as different polygonal shapes, trees, graphs, etc. In this paper, we will compute irregularity indices for metal-organic networks.

scholarly journals An Algebraic Approach to Find Some Topological Indices of Derived Graphs of the Benzene Ring

2021 ◽  
Vol 12 (4) ◽  
pp. 5431-5443
Keyword(s):  
Benzene Ring ◽  
Line Graph ◽  
Algebraic Approach ◽  
Chemical Compounds ◽  
Vital Role ◽  
Topological Indices ◽  
Zagreb Index ◽  
Subdivision Graph ◽  
Surface Network ◽  
P Type

Topological indices play a vital role in understanding the chemical and structural properties of the chemical compounds and nanostructures. By finding the M-polynomial of a graph representing a chemical compound, one can obtain the closed forms of some of the commonly known degree-based topological indices of the compound, such as the Zagreb index, general Randic ́ Index and harmonic index. In this article, we obtain the expression for the M-polynomial of the derived graphs of the Benzene ring embedded in the P-type surface network in 2D, namely the line graph, the subdivision graph, and the line graph of its subdivision. Furthermore, some of the degree-based topological indices are obtained for these graphs using their M-polynomials.

scholarly journals Computation of Zagreb and atom-bond connectivity indices of certain families of dendrimers by using automorphism group action

2017 ◽  
Vol 82 (2) ◽  
pp. 151-162
Author(s):  
Uzma Ahmad ◽  
Sarfraz Ahmad ◽  
Rabia Yousaf
Keyword(s):  
Automorphism Group ◽  
Carbon Atom ◽  
Physicochemical Properties ◽  
Group Action ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Connectivity Indices ◽  
Atom Bond

In QSAR/QSPR studies, topological indices are utilized to predict the bioactivity of chemical compounds. In this paper, the closed forms of different Zagreb indices and atom?bond connectivity indices of regular dendrimers G[n] and H[n] in terms of a given parameter n are determined by using the automorphism group action. It was reported that these connectivity indices are correlated with some physicochemical properties and are used to measure the level of branching of the molecular carbon-atom skeleton.

scholarly journals On the Wiener index and variants of the Szeged index of single-walled titania nanotubes TiO2(m,n)

2017 ◽  
Vol 95 (1) ◽  
pp. 68-86 ◽  
Author(s):  
Muhammad Imran ◽  
Sabeel-e Hafi
Keyword(s):  
Physicochemical Properties ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Wiener Index ◽  
Exact Expression ◽  
Topological Indices ◽  
Titania Nanotubes ◽  
Graph Invariant ◽  
Szeged Index ◽  
Cut Method

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. There are certain types of topological indices such as degree-based topological indices, distance-based topological indices, and counting-related topological indices. These topological indices correlate certain physicochemical properties such as boiling point, stability, and strain energy of chemical compounds. In this paper, we compute an exact expression of Wiener index, vertex-Szeged index, edge-Szeged index, and total-Szeged index of single-walled titania nanotubes TiO2(m, n) by using the cut method for all values of m and n.

On degree-based topological descriptors of strong product graphs

2016 ◽  
Vol 94 (6) ◽  
pp. 559-565 ◽  
Author(s):  
Shehnaz Akhter ◽  
Muhammad Imran
Keyword(s):  
Physicochemical Properties ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Descriptors ◽  
Zagreb Indices ◽  
Strong Product ◽  
Product Graphs ◽  
Product Of Graphs ◽  
Atom Bond

Topological descriptors are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity, and geometric–arithmetic are used to predict the bioactivity of different chemical compounds. There are certain types of topological descriptors such as degree-based topological indices, distance-based topological indices, counting-related topological indices, etc. Among degree-based topological indices, the so-called atom–bond connectivity and geometric–arithmetic are of vital importance. These topological indices correlate certain physicochemical properties such as boiling point, stability, strain energy, etc., of chemical compounds. In this paper, analytical closed formulas for Zagreb indices, multiplicative Zagreb indices, harmonic index, and sum-connectivity index of the strong product of graphs are determined.

On topological indices of poly oxide, poly silicate, DOX, and DSL networks

2015 ◽  
Vol 93 (7) ◽  
pp. 730-739 ◽  
Author(s):  
Abdul Qudair Baig ◽  
Muhammad Imran ◽  
Haidar Ali
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Physicochemical Properties ◽  
Interconnection Networks ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Silicate Network ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study different interconnection networks and derive analytical closed results of the general Randić index (Rα(G)) for α = 1, [Formula: see text], –1, [Formula: see text] only, for dominating oxide network (DOX), dominating silicate network (DSL), and regular triangulene oxide network (RTOX). All of the studied interconnection networks in this paper are motivated by the molecular structure of a chemical compound, SiO4. We also compute the general first Zagreb, ABC, GA, ABC4, and GA5 indices and give closed formulae of these indices for these interconnection networks.

scholarly journals Computing Analysis for First Zagreb Connection Index and Coindex of Resultant Graphs

2021 ◽  
Vol 2021 ◽  
pp. 1-19 ◽  
Author(s):  
Muhammad Javaid ◽  
Usman Ali ◽  
Jia-Bao Liu
Keyword(s):  
Tensor Product ◽  
Physicochemical Properties ◽  
Electron Energy ◽  
Topological Index ◽  
Chemical Compounds ◽  
Upper Bounds ◽  
Symmetric Difference ◽  
Factor Graphs ◽  
Strong Product ◽  
Alternant Hydrocarbons

A numeric parameter which studies the behaviour, structural, toxicological, experimental, and physicochemical properties of chemical compounds under several graphs’ isomorphism is known as topological index. In 2018, Ali and Trinajstić studied the first Zagreb connection index Z C 1 to evaluate the value of a molecule. This concept was first studied by Gutman and Trinajstić in 1972 to find the solution of π -electron energy of alternant hydrocarbons. In this paper, the first Zagreb connection index and coindex are obtained in the form of exact formulae and upper bounds for the resultant graphs in terms of different indices of their factor graphs, where the resultant graphs are obtained by the product-related operations on graphs such as tensor product, strong product, symmetric difference, and disjunction. At the end, an analysis of the obtained results for the first Zagreb connection index and coindex on the aforesaid resultant graphs is interpreted with the help of numerical values and graphical depictions.

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