scholarly journals Neighborhood-Based Descriptors for Porphyrin Dendrimers

2021 ◽  
Vol 12 (5) ◽  
pp. 6297-6307
Keyword(s):  
Water Solubility ◽  
Topological Indices ◽  
Molecular Structures ◽  
Gyration Radius ◽  
Randić Index ◽  
Randic Index ◽  
Medication Delivery ◽  
Mathematical Vocabulary ◽  
New Type

The symmetry of molecular structures is captured by topological indices, which provide a mathematical vocabulary for predicting features such as boiling temperatures, viscosity, and gyration radius and are also employed in QSPR/QSAR research. Dendrimers are a brand-new type of polymer. It is characterized as a macromolecule due to its highly radiated structure, providing great water solubility and adaptability. Because of these features, dendrimers are a strong alternative for medication delivery. This article investigates some topological indices based on neighborhood degrees such as Modified Randic index, Inverse Sum Index, SK, SK1, and SK2 index for some dendrimers.

scholarly journals On Leap Reduced Reciprocal Randic and Leap Reduced Second Zagreb Indices of Some Graphs

2019 ◽  
Vol 3 (2) ◽  
pp. 27-35
Author(s):  
Fazal Dayan ◽  
Muhammad Javaid ◽  
Muhammad Aziz ur Rehman
Keyword(s):  
Topological Indices ◽  
Randić Index ◽  
Zagreb Index ◽  
Randic Index ◽  
Zagreb Indices ◽  
Second Zagreb Index ◽  
Second Degree

Naji et al. introduced the leap Zagreb indices of a graph in 2017 which are new distance-degree-based topological indices conceived depending on the second degree of vertices. In this paper, we have defined the first and second leap reduced reciprocal Randic index and leap reduced second Zagreb index for selected wheel related graphs.

scholarly journals Several Topological Indices of Two Kinds of Tetrahedral Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Jia-Bao Liu ◽  
Lu-Lu Fang
Keyword(s):  
Finite Element ◽  
Network Model ◽  
Topological Indices ◽  
Randić Index ◽  
Zagreb Index ◽  
Randic Index ◽  
Research Studies

Tetrahedral network is considered as an effective tool to create the finite element network model of simulation, and many research studies have been investigated. The aim of this paper is to calculate several topological indices of the linear and circle tetrahedral networks. Firstly, the resistance distances of the linear tetrahedral network under different classifications have been calculated. Secondly, according to the above results, two kinds of degree-Kirchhoff indices of the linear tetrahedral network have been achieved. Finally, the exact expressions of Kemeny’s constant, Randic index, and Zagreb index of the linear tetrahedral network have been deduced. By using the same method, the topological indices of circle tetrahedral network have also been obtained.

scholarly journals M-polynomial and topological indices of some transformed networks

2021 ◽  
Vol 6 (12) ◽  
pp. 13887-13906
Author(s):  
Fei Yu ◽  
◽  
Hifza Iqbal ◽  
Saira Munir ◽  
Jia Bao Liu ◽  
...  
Keyword(s):  
Interconnection Networks ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Randić Index ◽  
Topological Properties ◽  
Randic Index ◽  
Zagreb Indices ◽  
General Randić Index ◽  
General Randic Index ◽  
Dual Operations

<abstract><p>In the chemical industry, topological indices play an important role in defining the properties of chemical compounds. They are numerical parameters and structure invariant. It is a proven fact by scientists that topological properties are influential tools for interconnection networks. In this paper, we will use stellation, medial and bounded dual operations to build transformed networks from zigzag and triangular benzenoid structures. Using M-polynomial, we compute the first and second Zagreb indices, second modified Zagreb indices, symmetric division index, general Randic index, reciprocal general Randic index. We also calculate atomic bond connectivity index, geometric arithmetic index, harmonic index, first and second Gourava indices, first and second hyper Gourava indices.</p></abstract>

scholarly journals Comparing the molecular graph degeneracy of Wiener, Harary, Balaban, Randi´c and ZEP topological indices

2014 ◽  
Vol 23 (2) ◽  
pp. 165-174
Author(s):  
ZOITA-MARIOARA BERINDE ◽  
Keyword(s):  
Topological Index ◽  
Molecular Graph ◽  
Wiener Index ◽  
Topological Indices ◽  
Randić Index ◽  
Discrimination Power ◽  
Harary Index ◽  
Molecular Chemistry ◽  
Randic Index

The aim of this paper is to show that the ZEP topological index has better discrimination power than four well known topological indices in molecular chemistry: Balaban index, Harary index, Randic index, and Wiener index.

scholarly journals Study of Hardness of Superhard Crystals by Topological Indices

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Xiujun Zhang ◽  
Muhammad Naeem ◽  
Abdul Qudair Baig ◽  
Manzoor Ahmad Zahid
Keyword(s):  
Molecular Structure ◽  
Chemical Structure ◽  
Topological Indices ◽  
Connectivity Index ◽  
Chemical Bonds ◽  
Randić Index ◽  
Total Resistance ◽  
Randic Index ◽  
Atom Bond

Topological indices give immense information about a molecular structure or chemical structure. The hardness of materials for the indentation can be defined microscopically as the total resistance and effect of chemical bonds in the respective materials. The aim of this paper is to study the hardness of some superhard B C x crystals by means of topological indices, specifically Randić index and atom-bond connectivity index.

scholarly journals Two physicochemical properties of benzenoid chains: solvent accessible molecular volume and molar refraction

2019 ◽  
Vol 97 (5) ◽  
pp. 524-528
Author(s):  
Akbar Ali ◽  
Zafar Iqbal ◽  
Zaffar Iqbal
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Physicochemical Properties ◽  
Aromatic Hydrocarbons ◽  
Fixed Number ◽  
Molar Refraction ◽  
Molecular Structures ◽  
Molecular Volume ◽  
Randić Index ◽  
Randic Index ◽  
Polycyclic Aromatic

Predicting physicochemical properties of molecules is one of the fundamental tasks in chemical physics. Many predictive methods have been developed for correlating the molecular structures with their physicochemical properties. One of the simplest such methods involves topological indices. Edge connectivity index (or equivalently, reformulated Randić index), which is denoted as ε, seems to be a good topological index for predicting the solvent accessible molecular volume and molar refraction of polycyclic aromatic hydrocarbons. In this paper, a closed-form formula for calculating the reformulated Randić index ε of benzenoid hydrocarbon chains (or simply, benzenoid chains, which represent a type of polycyclic aromatic hydrocarbons) is derived. Benzenoid chains with maximum (and minimum) ε value are also determined from the collection of all benzenoid chains having fixed number of hexagonal rings. Moreover, an attempt is made to generalize the obtained results for reformulated bond incident degree indices.

scholarly journals Computing Zagreb and Randić Indices of PEG-Cored Dendrimers Used for Drug and Gene Delivery

2020 ◽  
Vol 2020 ◽  
pp. 1-7
Author(s):  
Thayamathy Pio Jude ◽  
Elango Panchadcharam ◽  
Koneswaran Masilamani
Keyword(s):  
Gene Delivery ◽  
Drug Design ◽  
Topological Indices ◽  
Randić Index ◽  
Molecular Topology ◽  
Design And Development ◽  
Randic Index ◽  
Zagreb Indices ◽  
Chemical Structures ◽  
Drug And Gene Delivery

Zagreb and Randić indices are the most commonly used degree-based topological indices in the study of drug design and development. In molecular topology, M-polynomials are also used to calculate the degree-based topological indices of chemical structures. In this paper, we derive the M-polynomials for the PEG-cored PAMAM, carbosilane, and poly (lysine) dendrimers and calculate their first, second, and second modified Zagreb indices and the Randić index.

Sharp bounds for the general Randić index of transformation graphs

2020 ◽  
Vol 39 (5) ◽  
pp. 7787-7794
Author(s):  
Muhammad Imran ◽  
Shehnaz Akhter ◽  
Hani Shaker
Keyword(s):  
Graph Transformation ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
Randić Index ◽  
Sharp Bounds ◽  
Randic Index ◽  
General Randić Index ◽  
General Randic Index ◽  
Total Point

Inequalities are a useful method to investigate and compare topological indices of graphs relatively. A large collection of graph associated numerical descriptors have been used to examine the whole structure of networks. In these analysis, degree related topological indices have a significant position in theoretical chemistry and nanotechnology. Thus, the computation of degree related indices is one of the successful topic of research. Given a molecular graph H , the general Randić connectivity index is interpreted as R α ( H ) = ∑ ℛ ∈ E ( H ) ( deg H ( a ) deg H ( b ) ) α , with α is a real quantity. Also a graph transformation of H provides a comparatively simpler isomorphic structure with an ease to work on different chemical properties. In this article, we determine the sharp bounds of general Randić index of numerous graph transformations, such that semi-total-point, semi-total-line, total and eight individual transformations H fgh , where f, g, h ∈ {+ , -} of graphs by using combinatorial inequalities.

scholarly journals Topological Indices of Dendrimers used in Drug Delivery

2020 ◽  
Vol 12 (4) ◽  
pp. 645-655
Author(s):  
T. P. Jude ◽  
E. Panchadcharam ◽  
K. Masilamani
Keyword(s):  
Drug Delivery ◽  
Molecular Graph ◽  
Topological Indices ◽  
Vertex Degree ◽  
Numerical Representation ◽  
Chemical Bonds ◽  
Randić Index ◽  
Zagreb Index ◽  
Randic Index ◽  
Carrier Vehicle

The topological index is a numerical representation of a molecular structure. In chemical graphs, the atoms and the chemical bonds between them are represented by vertices and edges respectively. Vertex degree based topological indices are the most studied and mostly used type of topological indices. The mostly used vertex degree based topological indices in the field of drug design and developments are the Zagreb index and the Randić index. The structural chemistry of dendrimers could be manipulated by their topological indices to get the specific structure with required properties to deliver the drugs to target carrier vehicle. In this work, topological indices of three types of dendrimers which are used as the drug delivery system were studied and their Zagreb index and the Randić index were calculated using molecular graph theory. Moreover, the other versions of these two indices were also calculated to these dendrimers.

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