Topological Indices and QSPR Analysis of NSAID Drugs

Gnanaraj, Leena Rosalind Mary; Deepa, G.; Siddiqui, Muhammad Kamran

doi:10.1080/10406638.2022.2164315

Cited by 14 publications

(4 citation statements)

References 27 publications

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“…The ABC-index is highly correlated with the thermochemical properties of alkanes, particularly with their heat of formation. The formula of the ABC index is defined as:

Gnanaraj et al [26] have examined a class of pain relievers known as nonsteroidal anti-inflammatory medications using degree-based topological indices, namely the ABC-index.…”

Section: Some Basic Definitionsmentioning

confidence: 99%

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

Mahboob,

Rasheed,

Dhiaa

et al. 2024

Heliyon

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“…The ABC-index is highly correlated with the thermochemical properties of alkanes, particularly with their heat of formation. The formula of the ABC index is defined as:

Gnanaraj et al [26] have examined a class of pain relievers known as nonsteroidal anti-inflammatory medications using degree-based topological indices, namely the ABC-index.…”

Section: Some Basic Definitionsmentioning

confidence: 99%

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

Mahboob,

Rasheed,

Dhiaa

et al. 2024

Heliyon

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“…The mathematical regression methods are widely used in pharmacodynamics, chemometrics, toxicology, and pharmacokinetics . Several TIs are defined for hypoglycemic agents, anti-Alzheimers drugs, antiparasitic drugs, headache medications, and cancer medications to aid researchers in understanding their physical properties and related chemical processes. − …”

Section: Introductionmentioning

confidence: 99%

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

D. S.,

Julietraja,

Jaganathan

et al. 2024

ACS Omega

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Curcumin (C 21 H 20 O 6 ) is a polyphenol found in the plant Curcuma longa. Even though it possesses many pharmacological effects, owing to its limited intestinal absorption, solubility, and oral bioavailability, it is more often used as a health supplement than as a lead chemical. The poly(amido)amine (PAMAM) dendrimer (nanostructure) is utilized to enhance the stability and targeted delivery of drugs. Recently, curcumin was conjugated with the PAMAM dendrimer and analyzed for its photostability. Further investigation into the physiochemical characteristics of different generations can facilitate curcumins' targeted delivery for many diseases, including cancer. However, many of these conjugates' physiochemical properties are not available in databases since they have not been explored theoretically or experimentally. In this article, QSAR/QSPR (quantitative structure−activity relationship/quantitative structure−property relationship) analysis of physiochemical properties was carried out for component structures, which produced encouraging results. Hence, 16 discrete adriatic topological indices and their associated entropy measures were evaluated to theoretically predict a few physiochemical properties of the conjugated structure. The predictions will aid the chemist in drug designing.

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“…In the mathematical and chemical literature, several dozen of such vertex‐degree‐based descriptors (graph invariants) have been considered [1–3], some of which found noteworthy chemical and pharmacological applications [4–7], such as first Zagreb (

{M}_1

), second Zagreb (

{M}_2

), Albertson (

Alb

), forgotten (

F

), Sombor (

SO

), and so forth.…”

Section: Introductionmentioning

confidence: 99%

The Euler Sombor index of a graph

Tang,

Li,

Deng

2024

Int J of Quantum Chemistry

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A novel geometric method is proposed for constructing vertex‐degree‐based molecular structure descriptors, which is the perimeter of an ellipse whose focal points represent the degree‐point and its dual‐point of a pair of adjacent vertices in a graph . We first analyze the chemical applicability of this elliptic Sombor index, and then establish its mathematical properties and determine the extremal values for this elliptic Sombor index among all (molecular) trees and characterize the corresponding extremal graphs.

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Topological Indices and QSPR Analysis of NSAID Drugs

Cited by 14 publications

References 27 publications

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

The Euler Sombor index of a graph

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