Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure

Topological indices are such numbers or set of numbers that describe topology of structures. Nearly 400 topological indices are calculated so far. The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. In this study, some degree-based molecular descriptors of hydrocarbon structure are calculated.

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Topological Study of Zeolite Socony Mobil-5 via Degree-Based Topological Indices

Journal of Chemistry ◽

10.1155/2021/5522800 ◽

2021 ◽

Vol 2021 ◽

pp. 1-13

Author(s):

Nouman Saeed ◽

Kai Long ◽

Tanweer Ul Islam ◽

Zeeshan Saleem Mufti ◽

Ayesha Abbas

Keyword(s):

Graph Theory ◽

Melting Point ◽

Topological Index ◽

Hydrophobic Surface ◽

Topological Indices ◽

Discrete Mathematics ◽

First Zagreb Index ◽

Zagreb Index ◽

Point Density ◽

Abc Index

Graph theory is a subdivision of discrete mathematics. In graph theory, a graph is made up of vertices connected through edges. Topological indices are numerical parameters or descriptors of graph. Topological index tells the symmetry of compound and helps us to compare those mathematical values, with boiling point, melting point, density, viscosity, hydrophobic surface area, polarity, etc., of that compound. In the present research paper, degree-based topological indices of Zeolite Socony Mobil-5 are calculated. Names of those topological indices are Randić index, first Zagreb index, general sum connectivity index, hyper-Zagreb index, geometric index, ABC index, etc.

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A Computational Approach on Acetaminophen Drug using Degree-Based Topological Indices and M-Polynomials

Biointerface Research in Applied Chemistry ◽

10.33263/briac126.72497266 ◽

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.

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HDR Degree Bassed Indices and Mhr-Polynomial for the Treatment of COVID-19

Biointerface Research in Applied Chemistry ◽

10.33263/briac126.72147225 ◽

2021 ◽

Vol 12 (6) ◽

pp. 7214-7225

Keyword(s):

Regression Analysis ◽

Physicochemical Properties ◽

Topological Index ◽

Research Work ◽

Topological Indices ◽

Structure Property ◽

Zagreb Index ◽

Mathematical Properties ◽

Octane Isomers

In this research work, We introduce topological indices, namely as an HDR version of Modified Zagreb topological index (HDRM*), HDR version of Modified forgotten topological index (HDRF*), and HDR version of hyper Zagreb index (HDRHM*). Then the relatively study depends on the structure-property regression analysis to test and compute the chemical applicability of these indices to predict the physicochemical properties of octane isomers. Also, we show these HDR indices have well degeneracy properties compared to other degree-based topological indices. Also, We defined and computed the Mhr-polynomial of the newly indices and applied it on COVID-19 treatments. Also, we discussed some mathematical properties of HDR indices.

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Multiplicative Degree Based Topological Indices of Nanostar Dendrimers

Biointerface Research in Applied Chemistry ◽

10.33263/briac111.77007711 ◽

2020 ◽

Vol 11 (1) ◽

pp. 7700-7711 ◽

Cited By ~ 1

Keyword(s):

Physicochemical Properties ◽

Building Block ◽

Boiling Point ◽

Topological Index ◽

Chemical Compounds ◽

Topological Indices ◽

Pharmaceutical Sciences ◽

Molecular Topology ◽

Acentric Factor ◽

Branched Nanostructures

A topological index is a numerical quantity connected with a graph describing the molecular topology of the graph. It can predict different physicochemical properties such as boiling point, entropy, acentric factor etc. of chemical compounds. Dendrimers are highly branched nanostructures that are regarded as a building block in nanotechnology having wide applications. In this paper, multiplicative degree-based topological indices are computed for some nanostar dendrimers. The derived results have the potential for implementation in the chemical, biological, and pharmaceutical sciences.

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Prediction of aqueous solubility and the octanol-water partition coefficient for lipophilic organic compounds using molecular descriptors and physicochemical properties

Chemosphere ◽

10.1016/0045-6535(90)90168-s ◽

1990 ◽

Vol 21 (7) ◽

pp. 877-888 ◽

Cited By ~ 16

Author(s):

M.St.J. Warne ◽

D.W. Connell ◽

D.W. Hawker ◽

G. Schüürmann

Keyword(s):

Physicochemical Properties ◽

Partition Coefficient ◽

Organic Compounds ◽

Molecular Descriptors ◽

Aqueous Solubility ◽

Water Partition Coefficient

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Irregularity Measures for Benzene Ring Embedded in P-Type Surface

Mathematical Problems in Engineering ◽

10.1155/2020/2462530 ◽

2020 ◽

Vol 2020 ◽

pp. 1-13

Author(s):

Yun Liu ◽

Aysha Siddiqa ◽

Yu-Ming Chu ◽

Muhammad Azam ◽

Muhammad Asim Raza Basra ◽

...

Keyword(s):

Physicochemical Properties ◽

Benzene Ring ◽

Chemical Compound ◽

Topological Index ◽

Chemical Compounds ◽

Topological Indices ◽

Single Number ◽

P Type

A topological index is an important tool in predicting physicochemical properties of a chemical compound. Topological indices help us to assign a single number to a chemical compound. Drugs and other chemical compounds are frequently demonstrated as different polygonal shapes, trees, graphs, etc. In this paper, we will compute irregularity indices for the benzene ring embedded in a P-type surface BRp and the simple bounded dual of the benzene ring embedded in a P-type surface SBRp.

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Onsome New Neighbourhood Degree Based Indices

Acta Chemica Iasi ◽

10.2478/achi-2019-0003 ◽

2019 ◽

Vol 27 (1) ◽

pp. 31-46 ◽

Cited By ~ 5

Author(s):

Sourav Mondal ◽

Nilanjan De ◽

Anita Pal

Keyword(s):

Regression Analysis ◽

Physicochemical Properties ◽

Topological Index ◽

Topological Indices ◽

Structure Property ◽

Zagreb Index ◽

Second Zagreb Index ◽

Mathematical Properties ◽

Octane Isomers

Abstract In this paper, four novel topological indices named as neighbourhood version of forgotten topological index (FN), modified neighbourhood version of Forgotten topological index (FN*), neighbourhood version of second Zagreb index (M2*) and neighbourhood version of hyper Zagreb index (HMN) are introduced. Here the relatively study depends on the structure-property regression analysis is made to test and compute the chemical applicability of these indices for the prediction of physicochemical properties of octane isomers. Also it is shown that these newly presented indices have well degeneracy property in comparison with other degree based topological indices. Some mathematical properties of these indices are also discussed here.

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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 Computation of Face Index of Certain Nanotubes

Discrete Dynamics in Nature and Society ◽

10.1155/2020/3468426 ◽

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.

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