scholarly journals Computing SS Index of Certain Dendrimers

2021 ◽  
Vol 2021 ◽  
pp. 1-14
Author(s):  
Weidong Zhao ◽  
M.C. Shanmukha ◽  
A. Usha ◽  
Mohammad Reza Farahani ◽  
K.C. Shilpa
Keyword(s):  
Chemical Structure ◽  
Topological Index ◽  
Chemical Compounds ◽  
Biological Properties ◽  
Molar Refraction ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Mathematical Properties ◽  
Chemical Graph Theory ◽  
Physico Chemical

The numerical descriptor gathers the data from the molecular graphs and helps to know the characteristics of the chemical structure known as topological index. The QSAR/QSPR/QSTR studies are benefited with the significant role played by topological indices in the drug design. Topological indices provide the information about the physical/chemical/biological properties of chemical compounds. The Zagreb indices are widely studied because of their extensive usage in chemical graph theory. Inspired by the earlier work on inverse sum indeg index (ISI index), novel topological index known as SS index is introduced and computed for four dendrimer structures. Also, the strong correlation coefficient between SS index and 5 physico-chemical characteristics such as boiling point (bp), molar volume (mv), molar refraction (mr), heats of vaporization (hv), and critical pressure (cp) of 67 alkane isomers have been determined. It is found that newly introduced index has shown good correlation in comparison with three most popular existing indices (ISI index and first and second Zagreb indices). In the last part, the mathematical properties of SS index are discussed.

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 Reverse Zagreb and Reverse Hyper-Zagreb Indices for Crystallographic Structure of Molecules

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Zhen Wang ◽  
Faryal Chaudhry ◽  
Maria Naseem ◽  
Adnan Asghar
Keyword(s):  
Molecular Descriptor ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Crystallographic Structure ◽  
Chemical Graph ◽  
Zagreb Indices ◽  
Chemical Graph Theory ◽  
Structure Of Molecules ◽  
Wet Lab ◽  
Ga Index

In the fields of chemical graph theory, topological index is a type of a molecular descriptor that is calculated based on the graph of a chemical compound. Topological indices help us collect information about algebraic graphs and give us mathematical approach to understand the properties of algebraic structures. With the help of topological indices, we can guess the properties of chemical compounds without performing experiments in wet lab. There are more than 148 topological indices in the literature, but none of them completely give all properties of under study compounds. Together, they do it to some extent; hence, there is always room to introduce new indices. In this paper, we present first and second reserve Zagreb indices and first reverse hyper-Zagreb indices, reverse GA index, and reverse atomic bond connectivity index for the crystallographic structure of molecules. We also present first and second reverse Zagreb polynomials and first and second reverse hyper-Zagreb polynomials for the crystallographic structure of molecules.

scholarly journals On Realization and Characterization of Topological Indices

2019 ◽  
Vol 9 (1) ◽  
pp. 715-718
Keyword(s):  
Topological Index ◽  
Fixed Number ◽  
Topological Indices ◽  
Molecular Structures ◽  
Real Numbers ◽  
Graph Invariants ◽  
Chemical Graph ◽  
Zagreb Indices ◽  
Chemical Graph Theory

In chemical graph theory, topological index is one of the graph invariants which is a fixed number based on structure of a graph. Topological index is used as one of the tool to analyze molecular structures and for proper and optimal design of nanostructure. In this paper we realize the real numbers that are topological indices such as Zagreb indices, Randic index, NK-index, multiplicative F-index and multiplicative Zagreb indices along with some characterizations.

scholarly journals Molecular Properties of Symmetrical Networks Using Topological Polynomials

2019 ◽  
Vol 17 (1) ◽  
pp. 849-864 ◽  
Author(s):  
Xing-Long Wang ◽  
Jia-Bao Liu ◽  
Maqsood Ahmad ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Hussain ◽  
...  
Keyword(s):  
Topological Index ◽  
Molecular Graph ◽  
Chemical Species ◽  
Chemical Properties ◽  
Biological Properties ◽  
Chemical Graph ◽  
Zagreb Indices ◽  
Physico Chemical ◽  
Symmetry Properties ◽  
Physical Features

AbstractA numeric quantity that comprehend characteristics of molecular graph Γ of chemical compound is known as topological index. This number is, in fact, invariant with respect to symmetry properties of molecular graph Γ. Many researchers have established, after diverse studies, a parallel between the physico chemical properties like boiling point, stability, similarity, chirality and melting point of chemical species and corresponding chemical graph. These descriptors defined on chemical graphs are extremely helpful for researchers to conduct regression model like QSAR/QSPR and better understand the physical features, complexity of molecules, chemical and biological properties of underlying compound.In this paper, several structure descriptors of vital importance, namely, first, second, modified and augmented Zagreb indices, inverse and general Randic indices, symmetric division, harmonic, inverse sum and forgotten indices of Hex-derived Meshes (networks) of two kinds, namely, HDN1(n) and HDN2(n) are computed and recovered using general approach of topological polynomials.

scholarly journals Topological Indices of mth Chain Silicate Graphs

Mathematics ◽  
2019 ◽  
Vol 7 (1) ◽  
pp. 42 ◽  
Author(s):  
Jia-Bao Liu ◽  
Muhammad Kashif Shafiq ◽  
Haidar Ali ◽  
Asim Naseem ◽  
Nayab Maryam ◽  
...  
Keyword(s):  
Biological Activity ◽  
Chemical Structure ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Numerical Representation ◽  
Topological Descriptor ◽  
Physico Chemical ◽  
Chain Silicate ◽  
Atom Bond

A topological index is a numerical representation of a chemical structure, while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. A large number of properties like physico-chemical properties, thermodynamic properties, chemical activity, and biological activity are determined by the chemical applications of graph theory. The biological activity of chemical compounds can be constructed by the help of topological indices such as atom-bond connectivity (ABC), Randić, and geometric arithmetic (GA). In this paper, Randić, atom bond connectivity (ABC), Zagreb, geometric arithmetic (GA), ABC4, and GA5 indices of the mth chain silicate S L ( m , n ) network are determined.

scholarly journals On Computation of Face Index of Certain Nanotubes

2020 ◽  
Vol 2020 ◽  
pp. 1-6
Author(s):  
Ansheng Ye ◽  
Aisha Javed ◽  
Muhammad Kamran Jamil ◽  
Kanza Abdul Sattar ◽  
Adnan Aslam ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Topological Index ◽  
Biological Properties ◽  
Topological Indices ◽  
Molecular Structures ◽  
Physical Chemical

Topological index is a number that can be used to characterize the graph of a molecule. Topological indices describe the physical, chemical, and biological properties of a chemical structure. In this paper, we derive the analytical closed formulas of face index of some planar molecular structures such as TUC4, TUC4C8S, TUHC6, TUC4C8R, and armchair TUVC6.

scholarly journals Mathematical Properties of Variable Topological Indices

Symmetry ◽  
2020 ◽  
Vol 13 (1) ◽  
pp. 43
Author(s):  
José M. Sigarreta
Keyword(s):  
Real Number ◽  
Large Class ◽  
Symmetric Functions ◽  
Topological Indices ◽  
Current Interest ◽  
Zagreb Indices ◽  
Mathematical Properties ◽  
Connectivity Indices ◽  
Optimal Bounds ◽  
New Framework

A topic of current interest in the study of topological indices is to find relations between some index and one or several relevant parameters and/or other indices. In this paper we study two general topological indices Aα and Bα, defined for each graph H=(V(H),E(H)) by Aα(H)=∑ij∈E(H)f(di,dj)α and Bα(H)=∑i∈V(H)h(di)α, where di denotes the degree of the vertex i and α is any real number. Many important topological indices can be obtained from Aα and Bα by choosing appropriate symmetric functions and values of α. This new framework provides new tools that allow to obtain in a unified way inequalities involving many different topological indices. In particular, we obtain new optimal bounds on the variable Zagreb indices, the variable sum-connectivity index, the variable geometric-arithmetic index and the variable inverse sum indeg index. Thus, our approach provides both new tools for the study of topological indices and new bounds for a large class of topological indices. We obtain several optimal bounds of Aα (respectively, Bα) involving Aβ (respectively, Bβ). Moreover, we provide several bounds of the variable geometric-arithmetic index in terms of the variable inverse sum indeg index, and two bounds of the variable inverse sum indeg index in terms of the variable second Zagreb and the variable sum-connectivity indices.

Topological characterization of dendrimer, benzenoid, and nanocone

2018 ◽  
Vol 74 (1-2) ◽  
pp. 35-43
Author(s):  
Wei Gao ◽  
Muhammad Kamran Siddiqui ◽  
Najma Abdul Rehman ◽  
Mehwish Hussain Muhammad
Keyword(s):  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Zagreb Index ◽  
Topological Characterization ◽  
Complex Molecules ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Quantitative Structure Activity Relationships

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.

scholarly journals On the Multiplicative Degree-Based Topological Indices of Silicon-Carbon Si2C3-I[p,q] and Si2C3-II[p,q]

Symmetry ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 320 ◽  
Author(s):  
Young Kwun ◽  
Abaid Virk ◽  
Waqas Nazeer ◽  
M. Rehman ◽  
Shin Kang
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
Molecular Compound ◽  
Zagreb Indices ◽  
Silicon Carbon ◽  
Physico Chemical ◽  
Structure Research

The application of graph theory in chemical and molecular structure research has far exceeded people’s expectations, and it has recently grown exponentially. In the molecular graph, atoms are represented by vertices and bonds by edges. Topological indices help us to predict many physico-chemical properties of the concerned molecular compound. In this article, we compute Generalized first and multiplicative Zagreb indices, the multiplicative version of the atomic bond connectivity index, and the Generalized multiplicative Geometric Arithmetic index for silicon-carbon Si2C3−I[p,q] and Si2C3−II[p,q] second.

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.

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