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 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 On topological properties of dominating David derived networks

2016 ◽  
Vol 94 (2) ◽  
pp. 137-148 ◽  
Author(s):  
Muhammad Imran ◽  
Abdul Qudair Baig ◽  
Haidar Ali
Keyword(s):  
Interconnection Networks ◽  
Network Science ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Topology ◽  
Topological Properties ◽  
Graph Invariant ◽  
Physico Chemical ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its molecular topology and are usually graph invariant. In a QSAR/QSPR study, the physico-chemical properties and topological indices such as the 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 important area of research. All of the studied interconnection networks in this paper are constructed by the Star of David network. In this paper, we study the general Randić, first Zagreb, ABC, GA, ABC4 and GA5, indices for the first, second, and third types of dominating David derived networks and give closed formulas of these indices for these networks. These results are useful in network science to understand the underlying topologies of these networks.

scholarly journals On Degree-Based Topological Indices of Symmetric Chemical Structures

Symmetry ◽  
2018 ◽  
Vol 10 (11) ◽  
pp. 619 ◽  
Author(s):  
Jia-Bao Liu ◽  
Haidar Ali ◽  
Muhammad Shafiq ◽  
Usman Munir
Keyword(s):  
Molecular Descriptor ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Chemical Structures ◽  
Physico Chemical ◽  
First Time ◽  
Ga Index ◽  
Atom Bond

A Topological index also known as connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as Randić, atom-bond connectivity (ABC) and geometric-arithmetic (GA) index 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 HDCN1(m,n) and HDCN2(m,n) of dimension m , n and derive analytical closed results of general Randić index R α ( G ) for different values of α . We also compute the general first Zagreb, ABC, GA, A B C 4 and G A 5 indices for these Hex derived cage networks for the first time and give closed formulas of these degree-based 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.

Topological aspects of some dendrimer structures

2018 ◽  
Vol 7 (2) ◽  
pp. 123-129 ◽  
Author(s):  
Adnan Aslam ◽  
Muhammad Kamran Jamil ◽  
Wei Gao ◽  
Waqas Nazeer
Keyword(s):  
Self Assembly ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
Connectivity Index ◽  
Molecular Topology ◽  
Zinc Porphyrin ◽  
Physico Chemical ◽  
Randić Connectivity Index ◽  
Atom Bond

AbstractA numerical number associated to the molecular graphGthat describes its molecular topology is called topological index. In the study ofQSARandQSPR, topological indices such as atom-bond connectivity index, Randić connectivity index, geometric index, etc. help to predict many physico-chemical properties of the chemical compound under study. Dendrimers are macromolecules and have many applications in chemistry, especially in self-assembly procedures and host-guest reactions. The aim of this report is to compute degree-based topological indices, namely the fourth atom-bond connectivity index and fifth geometric arithmetic index of poly propyl ether imine, zinc porphyrin, and porphyrin dendrimers.

scholarly journals Computing Some Degree-Based Topological Indices of Honeycomb Networks

Complexity ◽  
2022 ◽  
Vol 2022 ◽  
pp. 1-13
Author(s):  
Lili Gu ◽  
Shamaila Yousaf ◽  
Akhlaq Ahmad Bhatti ◽  
Peng Xu ◽  
Adnan Aslam
Keyword(s):  
Chemical Structure ◽  
Chemical Properties ◽  
Chemical Substance ◽  
Topological Indices ◽  
Connectivity Index ◽  
Silicate Network ◽  
Zagreb Index ◽  
First Order ◽  
Second Zagreb Index ◽  
Chain Silicate

A topological index is a numeric quantity related with the chemical composition claiming to correlate the chemical structure with different chemical properties. Topological indices serve to predict physicochemical properties of chemical substance. Among different topological indices, degree-based topological indices would be helpful in investigating the anti-inflammatory activities of certain chemical networks. In the current study, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for oxide network O X n , silicate network S L n , chain silicate network C S n , and hexagonal network H X n . Also, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for honeycomb network H C n .

scholarly journals COMPUTING TOPOLOGICAL INDICES OF SiO2 LAYER STRUCTURE AND BENZENOID SERIES

2019 ◽  
Vol 49 (4) ◽  
pp. 219-224
Author(s):  
M. H. Muhammad ◽  
Juan Luis Garcia Guirao ◽  
N. A. Rehman ◽  
M. K. Siddiqui
Keyword(s):  
Strain Energy ◽  
Layer Structure ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Sio2 Layer ◽  
Physico Chemical ◽  
Forgotten Index ◽  
Map Operations

A molecular graph can be transformed using map operations, one of these, named Capra, being defined by Diudea (2005). Topological indices are closely related to the toxicological, physicochemical, pharmacological properties of a chemical compound. These topological indices correlate certain physico-chemical properties like boiling point, stability and strain energy of chemical compounds. In this paper, we focus on the Silicate SiO2 layer structure and the structure of Capra-designed planar benzenoid series , (). We determined Zagreb type indices, Forgotten index, Augmented index and Balaban index for these structures.

scholarly journals Topological Characterization of Nanosheet Covered by C3 and C6

Processes ◽  
2019 ◽  
Vol 7 (7) ◽  
pp. 462
Author(s):  
Sumiya Nasir ◽  
Fozia Bashir Farooq ◽  
Nazeran Idrees ◽  
Muhammad Jawwad Saif ◽  
Fatima Saeed
Keyword(s):  
Chemical Structure ◽  
Chemical Properties ◽  
Topological Indices ◽  
Connectivity Index ◽  
Zagreb Index ◽  
Topological Characterization ◽  
Physical And Chemical ◽  
Atom Bond ◽  
And Chemical Properties

A topological index of a graph is a single numeric quantity which relates the chemical structure with its underlying physical and chemical properties. Topological indices of a nanosheet can help us to understand the properties of the material better. This study deals with computation of degree-dependent topological indices like the Randic index, first Zagreb index, second Zagreb index, geometric arithmetic index, atom bond connectivity index, sum connectivity index and hyper Zagreb index of nanosheet covered by C3 and C6. Furthermore, M-polynomial of the nanosheet is also computed, which provides an alternate way to express the topological indices.

scholarly journals On the Degree-Based Topological Indices of Some Derived Networks

Mathematics ◽  
2019 ◽  
Vol 7 (7) ◽  
pp. 612 ◽  
Author(s):  
Haidar Ali ◽  
Muhammad Ahsan Binyamin ◽  
Muhammad Kashif Shafiq ◽  
Wei Gao
Keyword(s):  
Chemical Structure ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Wiener Index ◽  
Topological Indices ◽  
Theoretical Chemistry ◽  
Zagreb Index ◽  
Entire Structure ◽  
Physical Chemical ◽  
Chemical Descriptors

There are numeric numbers that define chemical descriptors that represent the entire structure of a graph, which contain a basic chemical structure. Of these, the main factors of topological indices are such that they are related to different physical chemical properties of primary chemical compounds. The biological activity of chemical compounds can be constructed by the help of topological indices. In theoretical chemistry, numerous chemical indices have been invented, such as the Zagreb index, the Randić index, the Wiener index, and many more. Hex-derived networks have an assortment of valuable applications in drug store, hardware, and systems administration. In this analysis, we compute the Forgotten index and Balaban index, and reclassified the Zagreb indices, A B C 4 index, and G A 5 index for the third type of hex-derived networks theoretically.

On Topological Indices of Certain Dendrimer Structures

2017 ◽  
Vol 72 (6) ◽  
pp. 559-566 ◽  
Author(s):  
Adnan Aslam ◽  
Yasir Bashir ◽  
Safyan Ahmad ◽  
Wei Gao
Keyword(s):  
Chemical Structure ◽  
Dendritic Structure ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Nanometer Scale ◽  
Functional Surface ◽  
Exterior Surface ◽  
Zinc Porphyrin ◽  
Connectivity Indices ◽  
Atom Bond

AbstractA topological index can be considered as transformation of chemical structure in to real number. In QSAR/QSPR study, physicochemical properties and topological indices such as Randić, Zagreb, atom-bond connectivity ABC, and geometric-arithmetic GA index are used to predict the bioactivity of chemical compounds. Dendrimers are highly branched, star-shaped macromolecules with nanometer-scale dimensions. Dendrimers are defined by three components: a central core, an interior dendritic structure (the branches), and an exterior surface with functional surface groups. In this paper we determine generalised Randić, general Zagreb, general sum-connectivity indices of poly(propyl) ether imine, porphyrin, and zinc-Porphyrin dendrimers. We also compute ABC and GA indices of these families of dendrimers.

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