scholarly journals QSPR analysis of some novel neighbourhood degree-based topological descriptors

2021 ◽  
Author(s):  
Sourav Mondal ◽  
Arindam Dey ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Binding Mode ◽  
Topological Descriptors ◽  
The Novel ◽  
Structure Property ◽  
Mathematical Properties ◽  
Structure Property Relationship ◽  
Chemical Constitution

AbstractTopological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

scholarly journals Reformulated Zagreb Indices of Some Derived Graphs

Mathematics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 366 ◽  
Author(s):  
Jia-Bao Liu ◽  
Bahadur Ali ◽  
Muhammad Aslam Malik ◽  
Hafiz Muhammad Afzal Siddiqui ◽  
Muhammad Imran
Keyword(s):  
Physical Properties ◽  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Line Graph ◽  
Total Graph ◽  
Zagreb Indices ◽  
Subdivision Graph ◽  
Chemical Constitution ◽  
Vertex Degrees

A topological index is a numeric quantity that is closely related to the chemical constitution to establish the correlation of its chemical structure with chemical reactivity or physical properties. Miličević reformulated the original Zagreb indices in 2004, replacing vertex degrees by edge degrees. In this paper, we established the expressions for the reformulated Zagreb indices of some derived graphs such as a complement, line graph, subdivision graph, edge-semitotal graph, vertex-semitotal graph, total graph, and paraline graph of a graph.

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 A QSPR study of hydrophobicity of phenols and 2-(aryloxy-α-acetyl)-phenoxathiin derivatives using the topological index ZEP

2013 ◽  
Vol 22 (1) ◽  
pp. 33-40
Author(s):  
ZOITA-MARIOARA BERINDE ◽  
Keyword(s):  
Topological Index ◽  
Water Solubility ◽  
Log P ◽  
Gibbs Energy Of Formation ◽  
Structure Property ◽  
Aromaticity Index ◽  
Physico Chemical ◽  
Structure Property Relationship ◽  
Qspr Study ◽  
Energy Of Formation

The molecular hydrophobicity (RMO) of several newly synthesized phenoxathiin derivatives and of phenols with congeneric structures have been recently correlated with some simple physico-chemical calculated parameters of compounds: the water solubility (log Sw); the partition coefficient (log P); the Gibbs energy of formation (∆Gf ), and the aromaticity index (HOMA) [Beteringhe, A., Radutiu, A. C., Constantinescu, T., Patron, L. and Balaban, A. T., Quantitative Structure-Property Relationship (QSPR) study of the hydrophobicity of phenols and 2-(aryloxy-α-acetyl)- phenoxathiin derivatives, Rev. Chim. (Bucures¸ti) , 59 (2008), No. 11, 1175–1179]. The best correlation was found as a biparametric regression equation in terms of log Sw and HOMA, which cannot be improved by adding one or two of the parameters aforementioned. In the present work we describee the weighted electronic distance based topological index (ZEP) and then use it for QSPR studies of RMO in combination with log Sw, log P, ∆Gf and HOMA. Most of the three parameter QSPR correlations of RMO are significantly improved by involving the theoretical parameter ZEP.

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

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.

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.

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