Edge Weight-Based Entropy of Magnesium Iodide Graph

Among the inorganic compounds, there are many influential crystalline structures, and magnesium iodide is the most selective. In the making of medicine and its development, magnesium iodide is considered a multipurpose and rich compound. Chemical structures and networks can be studied by given tools of molecular graph theory. Given tools of molecular graph theory can be studied for chemical structures and networks, which are considered economical with simple methodology. Edge weight-based entropy is a recent advent tool of molecular graph theory to study chemical networks and structures. It provides the structural information of chemical networks or their related build-up graphs and highlights the molecular properties in the form of a polynomial function. In this work, we provide the edge weight-based entropy of magnesium iodide structure and compute different entropies, such as Zagreb and atom bond connectivity entropies.

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Molecular description of carbon graphite and crystal cubic carbon structures

Canadian Journal of Chemistry ◽

10.1139/cjc-2017-0083 ◽

2017 ◽

Vol 95 (6) ◽

pp. 674-686 ◽

Cited By ~ 19

Author(s):

Abdul Qudair Baig ◽

Muhammad Imran ◽

Waqas Khalid ◽

Muhammad Naeem

Keyword(s):

Crystal Structure ◽

Graph Theory ◽

Chemical Structure ◽

Molecular Graph ◽

Vital Role ◽

Connectivity Index ◽

Chemical Graph Theory ◽

Carbon Structures ◽

Molecular Description ◽

Atom Bond

Graph theory plays a vital role in modeling and designing any chemical structure or chemical network. Chemical graph theory helps in understanding the molecular structural properties of a molecular graph. The molecular graph consists of atoms called vertices and chemical bonds between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree-based additive topological indices, mainly the first and second Zagreb indexes, general Randić index, atom bond connectivity index, geometric arithmetic index, fourth atom bond connectivity index, and fifth geometric arithmetic index of carbon graphite denoted by CG(m, n) for t levels, and crystal structure cubic carbon denoted for n levels.

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Eccentricity Based Topological Indices of an Oxide Network

Mathematics ◽

10.3390/math6070126 ◽

2018 ◽

Vol 6 (7) ◽

pp. 126 ◽

Cited By ~ 5

Author(s):

Muhammad Imran ◽

Muhammad Siddiqui ◽

Amna Abunamous ◽

Dana Adi ◽

Saida Rafique ◽

...

Keyword(s):

Graph Theory ◽

Molecular Graph ◽

Theoretical Chemistry ◽

Topological Descriptors ◽

Chemical Graph ◽

Mathematical Chemistry ◽

Chemical Graph Theory ◽

Numerical Invariants ◽

Average Eccentricity ◽

Atom Bond

Graph theory has much great advances in the field of mathematical chemistry. Chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry. The molecular topological descriptors are the numerical invariants of a molecular graph and are very useful for predicting their bioactivity. A great variety of such indices are studied and used in theoretical chemistry, pharmaceutical researchers, in drugs and in different other fields. In this article, we study the chemical graph of an oxide network and compute the total eccentricity, average eccentricity, eccentricity based Zagreb indices, atom-bond connectivity (ABC) index and geometric arithmetic index of an oxide network. Furthermore, we give analytically closed formulas of these indices which are helpful in studying the underlying topologies.

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Connection-Based Multiplicative Zagreb Indices of Dendrimer Nanostars

Journal of Mathematics ◽

10.1155/2021/2107623 ◽

2021 ◽

Vol 2021 ◽

pp. 1-14

Author(s):

Aqsa Sattar ◽

Muhammad Javaid ◽

Ebenezer Bonyah

Keyword(s):

Graph Theory ◽

Physicochemical Properties ◽

Topological Index ◽

Molecular Graph ◽

Topological Indices ◽

Zagreb Indices ◽

Mathematical Chemistry ◽

Chemical Structures ◽

And Mathematics

The field of graph theory is broadly growing and playing a remarkable role in cheminformatics, mainly in chemistry and mathematics in developing different chemical structures and their physicochemical properties. Mathematical chemistry provides a platform to study these physicochemical properties with the help of topological indices (TIs). A topological index (TI) is a function that connects a numeric number to each molecular graph. Zagreb indices (ZIs) are the most studied TIs. In this paper, we establish general expressions to calculate the connection-based multiplicative ZIs, namely, first multiplicative ZIs, second multiplicative ZIs, third multiplicative ZIs, and fourth multiplicative ZIs, of two renowned dendrimer nanostars. The defined expressions just depend on the step of growth of these dendrimers. Moreover, we have compared our calculated for both type of dendrimers with each other.

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On Degree-Based Topological Indices of Symmetric Chemical Structures

Symmetry ◽

10.3390/sym10110619 ◽

2018 ◽

Vol 10 (11) ◽

pp. 619 ◽

Cited By ~ 2

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.

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Pharmacological Uses of the Plants Belonging to the Genus Commiphora

Cardiovascular & Hematological Agents in Medicinal Chemistry ◽

10.2174/1871525718666200702125558 ◽

2020 ◽

Vol 18 ◽

Author(s):

Subbiah Latha ◽

Palanisamy Selvamani ◽

Thangavelu Prabha

Keyword(s):

Secondary Metabolites ◽

Plant Species ◽

Dna Cleavage ◽

Structural Information ◽

Chemical Constituents ◽

Future Research ◽

Pharmacological Properties ◽

Chemical Structures ◽

Indigenous Uses ◽

Available Information

: Natural products have a unique place in the healthcare industry. The genus Commiphora emerged as a potential medicinal with huge benefits as evidenced through its use in various traditional and modern systems of medicine. Therefore, we aimed to prepare a concise review on the pharmacological activities and the indigenous uses of various plant species belonging to the genus Commiphora along with the structural information of various active botanical ingredients present in these plants based on the published literatures and scientific reports. To collect the various published literatures on Commiphora in various journals; to study and classify the available information on the pharmacological uses and chemical constituents; and to present the gathered information as a precise review to serve as a potential reference for future research. Pharmacological and phytochemical data on Commiphora plant species were collected from various journals, books, reference materials, websites including scientific databases, etc for compilation. This review article describes the various pharmacological properties of plants of Commiphora species viz., Anti-arthritic and anti-inflammatory, Anti-atherogenic, Antibacterial, Anti-coagulant, Anti-dicrocoeliasis, Anti-epileptic, Anti-fascioliasis, Anti-fungal, Anti-heterophyidiasis, Anti-hyper cholesterolemic, Anti-hyperlipidemic, Anti-hypothyroidism, Anti-obesity, Anti-osteoarthritic, Anti-osteoclastogenesis, Anti-oxidant, Anti-parasitic, Anti-pyretic, Anti-schistosomiasis, Anti-septic, Anti-thrombotic, Anti-ulcer, Cardioprotective, COX enzyme inhibitory, Cytotoxic /Anti-carcinogenic/Anti-cancer, DNA cleavage, Hypotensive, Inhibits lipid peroxidation, Inhibits NO and NO synthase production, Insecticidal, Local anesthetic, Molluscicidal, Smooth muscle relaxant, Tick repellent activities along with toxicity studies. Furthermore, the review also included various secondary metabolites isolated from various species of Commiphora genus along with their chemical structures serve as a ready resource for researchers. We conclude that the plant species belonging to the genus Commiphora possesses abundant pharmacological properties with a huge treasure of diverse secondary metabolites within themselves. This review indicates the necessity of further in-depth research, pre-clinical and clinical studies with Commiphora genus which may help to detect the unidentified potential of the Commiphora plant species.

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Computing Topological Indices for Para-Line Graphs of Anthracene

Open Chemistry ◽

10.1515/chem-2019-0093 ◽

2019 ◽

Vol 17 (1) ◽

pp. 955-962 ◽

Cited By ~ 1

Author(s):

Zhiqiang Zhang ◽

Zeshan Saleem Mufti ◽

Muhammad Faisal Nadeem ◽

Zaheer Ahmad ◽

Muhammad Kamran Siddiqui ◽

...

Keyword(s):

Graph Theory ◽

Chemical Compound ◽

Line Graph ◽

Molecular Graph ◽

Chemical Properties ◽

Molar Refraction ◽

Chromatographic Behavior ◽

Chemical Graph ◽

Chemical Graph Theory ◽

And Mathematics

AbstractAtoms displayed as vertices and bonds can be shown by edges on a molecular graph. For such graphs we can find the indices showing their bioactivity as well as their physio-chemical properties such as the molar refraction, molar volume, chromatographic behavior, heat of atomization, heat of vaporization, magnetic susceptibility, and the partition coefficient. Today, industry is flourishing because of the interdisciplinary study of different disciplines. This provides a way to understand the application of different disciplines. Chemical graph theory is a mixture of chemistry and mathematics, which plays an important role in chemical graph theory. Chemistry provides a chemical compound, and graph theory transforms this chemical compound into a molecular graphwhich further is studied by different aspects such as topological indices.We will investigate some indices of the line graph of the subdivided graph (para-line graph) of linear-[s] Anthracene and multiple Anthracene.

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On multiplicative degree based topological indices for planar octahedron networks

Main Group Metal Chemistry ◽

10.1515/mgmc-2020-0026 ◽

2020 ◽

Vol 43 (1) ◽

pp. 219-228

Author(s):

Ghulam Dustigeer ◽

Haidar Ali ◽

Muhammad Imran Khan ◽

Yu-Ming Chu

Keyword(s):

Graph Theory ◽

Information Science ◽

Biological Activities ◽

Molecular Graph ◽

Triangular Prism ◽

Structure Property ◽

Zagreb Index ◽

Zagreb Indices ◽

Chemical Graph Theory ◽

Analytical Formulas

AbstractChemical graph theory is a branch of graph theory in which a chemical compound is presented with a simple graph called a molecular graph. There are atomic bonds in the chemistry of the chemical atomic graph and edges. The graph is connected when there is at least one connection between its vertices. The number that describes the topology of the graph is called the topological index. Cheminformatics is a new subject which is a combination of chemistry, mathematics and information science. It studies quantitative structure-activity (QSAR) and structure-property (QSPR) relationships that are used to predict the biological activities and properties of chemical compounds. We evaluated the second multiplicative Zagreb index, first and second universal Zagreb indices, first and second hyper Zagreb indices, sum and product connectivity indices for the planar octahedron network, triangular prism network, hex planar octahedron network, and give these indices closed analytical formulas.

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

Symmetry ◽

10.3390/sym10080320 ◽

2018 ◽

Vol 10 (8) ◽

pp. 320 ◽

Cited By ~ 12

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.

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

10.20944/preprints201806.0066.v1 ◽

2018 ◽

Author(s):

Young Chel Kwun ◽

Abaid ur Rehman Virk ◽

Waqas Nazeer ◽

Shin Min Kang

Keyword(s):

Molecular Structure ◽

Graph Theory ◽

Molecular Graph ◽

Chemical Properties ◽

Topological Indices ◽

Molecular Compound ◽

Silicon Carbon ◽

Physico Chemical ◽

Structure Research

The application of graph theory in chemical and molecular structure research far exceeds people's expectations, and it has recently grown exponentially. In the molecular graph, atoms are represented by vertices and bonded by edges. Closed forms of multiplicative degree-based topological indices which are numerical parameters of the structure and determine physico-chemical properties of the concerned molecular compound. In this article, we compute and analyze many multiplicative degree-based topological indices of silicon-carbon Si2C3-I[p,q] and Si2C3-II[p,q].

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Atomic-scale one-dimensional materials identified from graph theory

10.21203/rs.3.rs-153994/v1 ◽

2021 ◽

Author(s):

Shunning Li ◽

Zhefeng Chen ◽

Zhi Wang ◽

Mouyi Weng ◽

Jianyuan Li ◽

...

Keyword(s):

Graph Theory ◽

Structural Information ◽

Functional Materials ◽

Atomic Scale ◽

Computational Techniques ◽

Electronic Band ◽

One Dimensional ◽

Atomic Chains ◽

Future Data ◽

Low Dimensional

Abstract The past decades have witnessed an exponential growth in the discovery of functional materials, benefited from our unprecedented capabilities in characterizing their structure, chemistry, and morphology with the aid of advanced imaging, spectroscopic and computational techniques. Among these materials, atomic-scale low-dimensional compounds, as represented by the two-dimensional (2D) atomic layers, one-dimensional (1D) atomic chains and zero-dimensional (0D) atomic clusters, have long captivated scientific interest due to their unique topological motifs and exceptional properties. Their tremendous potentials in various applications make it a pressing urgency to establish a complete database of their structural information, especially for the underexplored 1D species. Here we apply graph theory in combination with first-principles high-throughput calculations to identify atomic-scale 1D materials that can be conceptually isolated from their parent bulk crystals. In total, two hundred and fifty 1D atomic chains are shown to be potentially exfoliable. We demonstrate how the lone electron pairs on cations interact with the p-orbitals of anions and hence stabilize their edge sites. Data analysis of the 2D and 1D materials also reveals the dependence of electronic band gap on the cationic percolation network determined by graph theory. The library of 1D compounds systematically identified in this work will pave the way for the predictive discovery of material systems for quantum engineering, and can serve as a source of stimuli for future data-driven design and understanding of functional materials with reduced dimensionality.

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