scholarly journals Topological Indices Study of Molecular Structure in Anticancer Drugs

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Wei Gao ◽  
Weifan Wang ◽  
Mohammad Reza Farahani
Keyword(s):  
Anticancer Drugs ◽  
Theoretical Basis ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Structures ◽  
Smart Polymer ◽  
The Family ◽  
Physical Features ◽  
Chemical Materials

Numerous studies indicate that there is strong inherent relationship between the chemical characteristics of chemical compounds and drugs (e.g., boiling point and melting point) and their molecular structures. Topological indices defined on these chemical molecular structures can help researchers better understand the physical features, chemical reactivity, and biological activity. Thus, the study of the topological indices on chemical structure of chemical materials and drugs can make up for lack of chemical experiments and can provide a theoretical basis for the manufacturing of drugs and chemical materials. In this paper, we focus on the family of smart polymer which is widely used in anticancer drugs manufacturing. Several topological indices are determined in view of edge dividing methods, and these results remedy the lack of chemical and medicine experiments thus providing the theoretical basis for pharmaceutical engineering.

scholarly journals M-Polynomials and Topological Indices of Dominating David Derived Networks

2018 ◽  
Vol 16 (1) ◽  
pp. 201-213 ◽  
Author(s):  
Shin Min Kang ◽  
Waqas Nazeer ◽  
Wei Gao ◽  
Deeba Afzal ◽  
Syeda Nausheen Gillani
Keyword(s):  
Biological Activity ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Strong Relationship ◽  
Topological Indices ◽  
Molecular Structures ◽  
Chemical Characteristics ◽  
Topological Properties ◽  
Zagreb Indices ◽  
Physical Features

AbstractThere is a strong relationship between the chemical characteristics of chemical compounds and their molecular structures. Topological indices are numerical values associated with the chemical molecular graphs that help to understand the physical features, chemical reactivity, and biological activity of chemical compound. Thus, the study of the topological indices is important. M-polynomial helps to recover many degree-based topological indices for example Zagreb indices, Randic index, symmetric division idex, inverse sum index etc. In this article we compute M-polynomials of dominating David derived networks of the first type, second type and third type of dimension n and find some topological properties by using these M-polynomials. The results are plotted using Maple to see the dependence of topological indices on the involved parameters.

scholarly journals Computing the Reverse Eccentric Connectivity Index for Certain Family of Nanocone and Fullerene Structures

2016 ◽  
Vol 2016 ◽  
pp. 1-6 ◽  
Author(s):  
Wei Gao ◽  
Mohammad Reza Farahani
Keyword(s):  
Theoretical Basis ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Connectivity Index ◽  
Material Structure ◽  
Graph Analysis ◽  
Eccentric Connectivity Index ◽  
Topological Structures ◽  
Theoretical Evidence ◽  
Physical Features

A large number of previous works reveal that there exist strong connections between the chemical characteristics of chemical compounds and drugs (e.g., melting point and boiling point) and their topological structures. Chemical indices introduced on these molecular topological structures can help chemists and material and medical scientists to grasp its chemical reactivity, biological activity, and physical features better. Hence, the study of the topological indices on the material structure can make up the defect of experiments and provide the theoretical evidence in material engineering. In this paper, we determine the reverse eccentric connectivity index of one family of pentagonal carbon nanoconesPCN5[n]and three infinite families of fullerenesC12n+2,  C12n+4, andC18n+10based on graph analysis and computation derivation, and these results can offer the theoretical basis for material properties.

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.

TOPOLOGICAL INDICES – WHY AND HOW

2021 ◽  
Author(s):  
Ivan Gutman ◽  
Keyword(s):  
Single Molecule ◽  
Chemical Structure ◽  
Chemical Reactivity ◽  
Chemical Species ◽  
Chemical Compounds ◽  
Simple Calculation ◽  
Topological Indices ◽  
High Level ◽  
Complex Phenomena ◽  
Real World Problems

By means of presently available high-level computational methods, based on quantum theory, it is possible to determine (predict) the main structural, electronic, energetic, geometric, and thermodynamic properties of a particular chemical species (usually a molecule), as well as the ways in which it changes in chemical reactions. When one needs to estimate such properties of thousands or millions of chemical species, such high-level calculations are no more feasible. Then simpler, but less accurate, approaches are necessary. One such approach utilized so-called “topological indices”. According to IUPAC ‘s definition [Pure Appl. Chem. 69 (1997) 1137]: A topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In the first part of the lecture, we show that „numerical values“are associated with many other complex phenomena, encountered in various areas of human activity, implying that „topological indices“ are used far beyond chemistry. Next, we discuss the number of possible chemical compounds. Simple calculation shows that the number of possible compounds zillion times exceeds the number of those that have been experimentally characterized. Even worse, in the entire Universe, there is not enough matter to make at least a single molecule of each possible compound. In the second part of the lecture, a few most popular topological indices will be presented, as well as the way in which these can be (and are being) applied in treating real-world problems.

scholarly journals Computing Vertex Degree-Based Multiplicative Version of Topological Indices for Tungsten Trioxide Nano Multilayer Structure in Nanotherapeutic Anti-Cancer Activity

2021 ◽  
Vol 12 (2) ◽  
pp. 2275-2284
Keyword(s):  
Chemical Structure ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Vertex Degree ◽  
Anti Cancer ◽  
Cancerous Cells ◽  
Insight Into ◽  
Cancer Activity ◽  
Mcf 7 ◽  
Chemical Materials

Several research reports suggest that there is a strong interdependence among the molecular structure of chemical compounds and their physicochemical properties. The computation of the topological index of such a chemical structure facilitates researchers to gain more insight into the physical and bio-activity of chemical materials. In this article, we focus on WO3, which is a widely studied nanomaterial and is recently employed as an excellent cytotoxic agent towards the liver (Hep–2) and the breast (MCF–7) cancerous cells. Various vertex degree-based multiplicative versions of topological indices for WO3 nano multilayer were computed using the edge partition technique. We also compared all of the indices graphically. The obtained results redress the lack of medical and chemical experiments, thus constructing the theoretical framework for the pharmacological field.

scholarly journals On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices

2021 ◽  
Vol 11 (1) ◽  
pp. 21-32
Author(s):  
Fawaz E. Alsaadi ◽  
Syed Ahtsham Ul Haq Bokhary ◽  
Aqsa Shah ◽  
Usman Ali ◽  
Jinde Cao ◽  
...  
Keyword(s):  
Topological Index ◽  
Chemical Compounds ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Molecular Structures ◽  
Quantitative Structure ◽  
Structure Property ◽  
Graph Automorphism ◽  
Structure Property Relationship ◽  
Atom Bond

AbstractThe main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC4 (fourth version of ABC), GA (geometric arithmetic) and GA5 (fifth version of GA) indices of some networks sheet. These networks include: octonano window sheet; equilateral triangular tetra sheet; rectangular sheet; and rectangular tetra sheet networks.

scholarly journals Eccentricity based topological indices of siloxane and POPAM dendrimers

2020 ◽  
Vol 43 (1) ◽  
pp. 92-98
Author(s):  
Muhammad Azhar Iqbal ◽  
Muhammad Imran ◽  
Muhammad Asad Zaighum
Keyword(s):  
Molecular Graph ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Structures ◽  
Topological Descriptors ◽  
Physico Chemical ◽  
Early Drug

AbstractA massive of early drug tests indicates that there is some strong inner connections among the bio-medical and pharmacology properties of nanostar dendrimers and their molecular structures. Topological descriptors are presented as fundamentally transforming a molecular graph into a number. There exist various categories of such descriptors particularly those descriptors that based on edge and vertex distances. Topological descriptors are exercised for designing biological, physico-chemical, toxicological, pharmacologic and other characteristics of chemical compounds. In this paper, we study infinite classes of siloxane and POPAM dendrimers and derive their Zagreb eccentricity indices, eccentric-connectivity and total-eccentricity indices.

scholarly journals Zagreb Connection Indices of Some Classes of Networks

2020 ◽  
Vol 11 (3) ◽  
pp. 10074-10081
Keyword(s):  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Structures ◽  
Numerical Invariants

Topological indices (TIs) are numerical invariants attached to the molecular structures of the chemical compounds and are used to study their pharmacology characteristics and molecular behaviors. Several TIs presenting assistance in studying the properties of molecular structures have been defined and vastly studied. In this paper, we compute the exact values of the modified first Zagreb connection index of Silicate, Hexagonal, Oxide, and Honeycomb networks. Also, we compute the first Zagreb connection index of these networks.

scholarly journals Characterization of Extremal Unicyclic Graphs Using F-Coindex

Complexity ◽  
2021 ◽  
Vol 2021 ◽  
pp. 1-9 ◽  
Author(s):  
Muhammad Imran ◽  
Yasir Ali ◽  
Zainab Bibi ◽  
Muhammad Saad Ghafar
Keyword(s):  
Topological Index ◽  
Special Property ◽  
Chemical Compounds ◽  
Biological Properties ◽  
Molecular Structures ◽  
Alternative Form ◽  
Unicyclic Graphs ◽  
The Family ◽  
Statistical Conclusion

The study of forgotten index and coindex for the molecular structures of some special chemical graphs (compounds and drugs) has proven significant in medical and pharmaceutical drug design fields by making reliable statistical conclusion about biological properties of new chemical compounds and drugs. In mathematical chemistry, finding extreme graphs with respect to topological index is an active area of research. The aim of this paper is to characterize the family of unicyclic graphs with extreme (largest and smallest) F-coindex. Moreover, the study also contains different other properties of unicyclic graphs. All these results are based upon an alternative form of F-coindex which is established with the help of special property in the graphs.

scholarly journals Degree-based indices computation for special chemical molecular structures using edge dividing method

2016 ◽  
Vol 1 (1) ◽  
pp. 99-122 ◽  
Author(s):  
Wei Gao ◽  
Mohammad Reza Farahani
Keyword(s):  
Computational Chemistry ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Structures ◽  
Chemical Characteristics ◽  
Molecular Graphs

AbstractIn computational chemistry, the molecular structures are modelled as graphs which are called the molecular graphs. In these graphs, each vertex represents an atom and each edge denotes covalent bound between atoms. It is shown that the topological indices defined on the molecular graphs can reflect the chemical characteristics of chemical compounds and drugs. In this paper, we report several degree based indices of some widely used chemical molecular structures by means of edge dividing technology.

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