On Certain Aspects of Topological Indices

Islam, Tanweer Ul; Mufti, Zeeshan Saleem; Ameen, Aqsa; Aslam, Muhammad Nauman; Tabraiz, Ali

doi:10.1155/2021/9913529

Cited by 9 publications

(5 citation statements)

References 13 publications

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“…Topological descriptors belong to the two-dimensional class of descriptors and are related to the topological representation of the compounds, namely to molecular graphs [14,15]. We have calculated the following topological descriptors: ZM1 (The first Zagreb index), ZM2 (The second Zagreb index), Qindex (The quadratic index), SNar (Narumi simple topological index), and Gnar (Narumi geometric topological index).…”

Section: Resultsmentioning

confidence: 99%

Molecular descriptors - a mathematical approach to characterize psychedelic substances

Darie

Praisler

Gosav

2022

Ann_UGAL_Math_Phys_Mec

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Molecular descriptors convert the chemical and structural information into mathematical language. They allow the description of physical and chemical properties in numerical format. An important role of this transformation is to provide an easier identification of related substances, based on the similarities between their molecular descriptors. This paper analyses different molecular descriptors determined for the main 2C-x and DOx psychedelic phenethylamines.

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Section: Resultsmentioning

confidence: 99%

Molecular descriptors - a mathematical approach to characterize psychedelic substances

Darie

Praisler

Gosav

2022

Ann_UGAL_Math_Phys_Mec

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“…For any two partitions of

E false(frakturG false)

, say

A = false{A_{1}, A_{2}, … A_{m} false}

and

B = false{B_{1}, B_{2}, … B_{n} false}

, the former one is said to be coarser than the latter one if union of one or more sets of

B

makes each

A_{i}

. Various preliminaries regarding the structural descriptors and nanostructures can be obtained from [39–44]. Table 1 [36] shows the various structural descriptors of a strength weighted graph.…”

Section: Graph Theoretical Conceptsmentioning

confidence: 99%

Distance based molecular characterization and QSPR modeling of properties of triazine based dendrimer

Xavier,

Nair A,

Varghese

et al. 2023

Int J of Quantum Chemistry

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In the current era of technological advancement, dendrimers have been in high demand as the fundamental component in the field of drug design. For better efficacy, scientists have been working intensely to produce potentially beneficial dendrimer molecules. Mathematical chemistry has a lot to offer with effective tools like molecular descriptors and functions that can forecast compound molecular features. Topological descriptors, being numerical invariants associated with a chemical compound, have the potential to correlate chemical structure with different physical attributes, chemical reactivity, or biological activity. By incorporating these descriptors in QSAR and QSPR modeling, it is possible to predict a variety of physicochemical attributes and bioactivities. Hence, the main objective of the study is to obtain the distance‐based molecular descriptors of triazine‐based dendrimer and subsequently generate linear models for their chemical properties using regression analysis. This linear model can predict the properties of succeeding generations, avoiding the necessity for time‐consuming laboratory experimental trials.

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“…Fifteen reverse degree-based topological indices were used for modeling antiviral activity and eight physicochemical properties, such as boiling point (BP), enthalpy of vaporization (E), flash point (P), molar refraction (MR), polar surface area (PSA), polarizability (P), surface tension (T), and molar volume (MV) of Azacitidine, Decitabine, and Guadecitabine. The values for the various physicochemical properties, as presented in By using equations (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15), the reverse degree-based topological indices of Azacitidine, Decitabine, and Guadecitabine are computed to design the QSPR. Table 5 shows the value of reverse degree-based topological indices of Azacitidine, Decitabine, and Guadecitabine.…”

Section: Reverse Topological Indices Of Guadecitabinementioning

confidence: 99%

Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs

Adnan

Bokhary

Abbas

et al. 2022

Journal of Chemistry

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A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds. In this paper, well-known degree-based topological indices are applied on chemical structures of antituberculosis drugs. Chemical structure is considered as graph, where elements are taken as vertices and bounds between them are taken as edges. Furthermore, QSPR analysis of the said topological indices are discussed, and it is shown that these topological indices are highly correlated with the physical properties of antituberculosis drugs. This theocratical analysis may help the chemist and people working in pharmaceutical industry to predict properties of antituberculosis drugs without experimenting.

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On Certain Aspects of Topological Indices

Cited by 9 publications

References 13 publications

Molecular descriptors - a mathematical approach to characterize psychedelic substances

Molecular descriptors - a mathematical approach to characterize psychedelic substances

Distance based molecular characterization and QSPR modeling of properties of triazine based dendrimer

Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs

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