An estimation of physicochemical properties of heart attack treatment medicines by using molecular descriptor's

Rasheed, Muhammad Waheed; Mahboob, Abid; Hanif, Iqra

doi:10.1016/j.sajce.2023.04.003

Cited by 9 publications

(2 citation statements)

References 18 publications

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“…The SC-index was used to understand the structure and minimum degree of different graphs [20,21]. For more information about QSPR and graph theory See [22][23][24][25][26][27][28].…”

Section: Sum Connectivity Indexmentioning

confidence: 99%

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Mahboob,

Waheed Rasheed,

Hanif

et al. 2023

Int J of Quantum Chemistry

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The selection and design of suitable chemical solvents are essential in numerous industrial and laboratory processes. To facilitate this task, the use of molecular descriptors has gained significant attention in recent years. Chemical solvents constitute around 80 percent of all chemicals used in major chemical processes, particularly fine chemical manufacture. Solvents are the most vital materials used in every industry. Two‐dimensional (2D) molecular descriptors, which are derived from the structural representation of chemical compounds, offer a computationally efficient way to approximate various properties of solvents. The graph descriptors are already used to examine many chemical structures; however, they are not used to analyze the structures of various solvents. Water is the most important solvent required for the maintenance of life, and life on Earth would be unimaginable without it. We try to examine various solvents using degree‐based additive topological indices because solvents are extensively used. In this article, we investigated the important physical and chemical characteristics of 68 solvents using zagreb indices: the inverse sum index, the hyper zagreb index, the forgotten index, and the sum connectivity index. We calculate the correlation between experimental and estimated values of chemical solvents to demonstrate the significance of this research.

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“…The SC-index was used to understand the structure and minimum degree of different graphs [20,21]. For more information about QSPR and graph theory See [22][23][24][25][26][27][28].…”

Section: Sum Connectivity Indexmentioning

confidence: 99%

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Mahboob,

Waheed Rasheed,

Hanif

et al. 2023

Int J of Quantum Chemistry

Self Cite

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“…Muhammad Waheed Rasheed et al [2] estimate the physicochemical properties of heart attack treatment medicines by using molecular descriptors. Zhou and Trinjstic [3] introduced the sum connectivity index; in 1972, I. Gutman et al [4] published the first and second Zagreb indices, and they found a relationship between total pi-electron energy and Z-indices.…”

Section: Introductionmentioning

confidence: 99%

QSPR analysis of heart attack medications, especially antiplatelet agents and dual antiplatelet therapy (DAPT), through graph labeling based topological indicators and regression models

2024

Preprint

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To model and characterize the molecular structure of pharmaceuticals and forecast their physicochemical properties without undergoing time-consuming and arduous laboratory procedures, labeled-based topological indices are highly helpful tools. Using the concepts of graph theory, these indices are numerical descriptors for the molecular structures. Labeled-based topological indices, which offer molecular descriptors to anticipate the features of pharmaceuticals, are essential for the QSPR analysis of heart attack medications, especially antiplatelet agents and dual antiplatelet therapy (DAPT). This research aims to calculate a linear regression model and eight labeled-based topological indices for five antiplatelet agents and dual antiplatelet therapy (DAPT) medications. These drugs are aspirin, clopidogrel, dipyridamole, prasugrel, and ticagrelor. Linear regression analysis and labeled-based topological indices correlate with various physicochemical properties related to drug activities, such as molar refractivity, polar surface, polarizability, molar volume, surface tension, log P, boiling point, and flash point. By shedding light on how the molecular structure affects these characteristics, correlations aid in the development and improvement of novel pharmaceuticals. In this paper, various statistical parameters are used to analyze antiplatelet agents and dual antiplatelet therapy (DAPT) in the case of a heart attack.

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Polyglycerol Sebacate/polycaprolactone/reduced graphene oxide composite scaffold for myocardial tissue engineering

Rejali,

Ebrahimian-Hosseinabadi,

Kharazi

2024

Heliyon

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An estimation of physicochemical properties of heart attack treatment medicines by using molecular descriptor's

Cited by 9 publications

References 18 publications

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

QSPR analysis of heart attack medications, especially antiplatelet agents and dual antiplatelet therapy (DAPT), through graph labeling based topological indicators and regression models

Polyglycerol Sebacate/polycaprolactone/reduced graphene oxide composite scaffold for myocardial tissue engineering

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