Useful Irregularity Indices in QSPR Study for Bismuth Tri-Iodide

Virk, Abaid ur Rehman; Rehman, M. A.; Shi, Ce; Nazeer, Waqas

doi:10.1155/2019/2096019

Cited by 4 publications

(3 citation statements)

References 30 publications

(20 reference statements)

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“…Tis development gave a way to researchers to investigate more such TIs. After this discovery, a number of TIs were explored by distinct scientists and they utilized these new TIs in exploring the physical and chemical properties of molecular compounds [4,5]. In 1998, the atom-bond connectivity (ABC) index which is a signifcant type of TI was given by Estrada et al [6].…”

Section: Introductionmentioning

confidence: 99%

On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures

Sattar,

Javaid,

Abebe Ashebo

2024

Journal of Mathematics

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A topological index (TI) is a numeric digit that signalizes the whole chemical structure of a molecular network. TIs are helpful in predicting the bioactivity of molecular substances in investigations of quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR). TIs correlate various chemical and physical attributes of chemical substances such as melting and freezing point, strain energy, stability, temperature, volume, density, and pressure. There are several distance-based descriptors available in the literature, but connection-based TIs are considered more effective than degree-based TIs in measuring the chemical characteristics of molecular compounds. The present study focuses on computing the connection-based TIs for the most significant type of chemical structures, namely, rhombus silicate and rhombus oxide networks. At the end, we compare these structures on the basis of their computed result.

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Section: Introductionmentioning

confidence: 99%

On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures

Sattar,

Javaid,

Abebe Ashebo

2024

Journal of Mathematics

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“…Te expected values of arithmetic bond connectivity and geometric indices in random phenylene chains are clearly presented [15][16][17][18][19][20][21][22]. In literature, Irregularity indices of metal organic frameworks [23], Bismuth Tri-Iodide [24], probabilistic neural network [25], and computer networks like silicate, oxide, hexagonal, and honeycomb [26] were extensively studied. Gutman studied the topological indices and irregularity measures [27].…”

Section: Introductionmentioning

confidence: 99%

A Perspective Approach to Study the Valency-Based Irregular Indices for Benzenoid Planar Octahedron Structures

Rosary¹,

Alsinai

Siddiqui

et al. 2023

Journal of Chemistry

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The molecular topology and the chemical structures which are not regular perform a dominant character in designing the compound in connection with their physical and chemical properties. The study of topological descriptors of molecular structures is widely used in the field of cheminformatics, information technology, biomedical science, and many more. Numerous topological indices have been evolved in the theory of chemistry. Graphs which are not regular can be specified using irregular measures. In this article, we find some irregularity indices, which are useful in Quantitative structure activity relationship for benzenoid structures. Based on the exact analytic expressions, the numerical and graphical comparison for benzenoid structures is also provided.

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“…In the past few years, there has been a big interest in the use of graph invariants (TIs) in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies. For a detailed review of QSPR studies, readers are ofered to read [8][9][10][11][12][13]. Topological indices are widely used in the felds of cheminformatics, bioinformatics, and mathematics but they have the most substantial use in QSPR [14].…”

Section: Introductionmentioning

confidence: 99%

Topological Indices of Novel Drugs Used in Cardiovascular Disease Treatment and Its QSPR Modeling

Farooq

Awan

Parveen

et al. 2022

Journal of Chemistry

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A topological index is a score function that changes each molecular structure to a unique real number. It aids in determining the physicochemical and biological properties of a wide range of drugs, and it more accurately reflects the theoretical properties of drugs. The task is accomplished through the use of degree-based topological indices (TIs). Heart disease refers to a group of disorders that affect our hearts. Heart diseases include blood vessel disorders such as irregular heartbeat and heart muscle disease. In this article, Eliquis, metoprolol, valsartan, etc., and other drugs employed to treat cardiovascular disease are studied and the QSPR analysis goal will probe the mathematical relationship of properties such as (polarity, boiling point, enthalpy, etc.) and assorted descriptors associated to drug’s structure. The present study on TIs imposed on drugs was found to have a good correlation with physical properties.

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Useful Irregularity Indices in QSPR Study for Bismuth Tri-Iodide

Cited by 4 publications

References 30 publications

On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures

On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures

A Perspective Approach to Study the Valency-Based Irregular Indices for Benzenoid Planar Octahedron Structures

Topological Indices of Novel Drugs Used in Cardiovascular Disease Treatment and Its QSPR Modeling

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