Predicting physico-chemical properties of octane isomers using QSPR approach

Shanmukha, M. C.; Basavarajappa, N.S.; Anilkumar, K.N.

doi:10.26637/mjm0801/0018

Cited by 19 publications

(7 citation statements)

References 8 publications

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“…The results compensate for the lack of chemical and medical testing and serve as a theoretical framework for pharmaceutical engineering by determining the number of topological indices. The QSPR modeling of antituberculosis drugs is detailed in [ 20 ] completed the QSPR study of octane isomers and found a best-fit model for it. Earlier studies on covid-19, blood cancer, anti-cancer, and QSPR different TIs for various chemical structures motivate us much.…”

Section: Methodsmentioning

confidence: 99%

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors

Husin,

Khan,

Awan

et al. 2024

PLoS ONE

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Based on topological descriptors, QSPR analysis is an incredibly helpful statistical method for examining many physical and chemical properties of compounds without demanding costly and time-consuming laboratory tests. Firstly, we discuss and provide research on kidney cancer drugs using topological indices and done partition of the edges of kidney cancer drugs which are based on the degree. Secondly, we examine the attributes of nineteen drugs casodex, eligard, mitoxanrone, rubraca, and zoladex, etc and among others, using linear QSPR model. The study in the article not only demonstrates a good correlation between TIs and physical characteristics with the QSPR model being the most suitable for predicting complexity, enthalpy, molar refractivity, and other factors and a best-fit model is attained in this study. This theoretical approach might benefit chemists and professionals in the pharmaceutical industry to forecast the characteristics of kidney cancer therapies. This leads towards new opportunities to paved the way for drug discovery and the formation of efficient and suitable treatment options in therapeutic targeting. We also employed multicriteria decision making techniques like COPRAS and PROMETHEE-II for ranking of said disease treatment drugs and physicochemical characteristics.

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Section: Methodsmentioning

confidence: 99%

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors

Husin,

Khan,

Awan

et al. 2024

PLoS ONE

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“…These topological indices are useful for determining relationships between a molecular compound's structure and its physicochemical proper-ties [18]. The total surface of polychlorophenyles was assessed to calculate with the aid of a symmetric division index in [8]. The heat of the formation of an alkane is best predicted using the augmented Zagreb index in [6].…”

Section: Methodsmentioning

confidence: 99%

“…The heat of the formation of an alkane is best predicted using the augmented Zagreb index in [6]. For more understanding visit the subsequent articles [4,9,19,[26][27][28][29][30][31]. Various regression methods using TIs were implemented for the QSPR and QSAR [5].…”

Section: Methodsmentioning

confidence: 99%

Topological Descriptors and QSPR Models of Drugs used in Blood Cancer

Parveen

Awan

Farooq

et al. 2023

Punjab Univ. j. math.

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In this article, we used M-polynomials to investigate the rela-tionships between topological indices and physicochemical properties of some blood cancer treatment drugs; we used the curvilinear regression method on drugs like azacitidine, buslfan, and mercaptopurine, among others. This article also includes M-polynomial proofs of the closed form of some topological indices of said drugs. The study could be a new at-tempt to improve QSPR model prediction analysis by utilizing the afore-mentioned molecular descriptors, which are used to investigate chemical, medical, and pharmacological properties. Finally, this work demonstrates that topological descriptors can be a cornerstone to designing and synthe-size new blood cancer treatments and other disease drugs.

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“…Further, Sourav Mondal et al [24] introduced six new neighbourhood degree sum indices, namely, N D 1 , N D 2 , N D 3 , N D 4 , N D 5 and N D 6 . Many researchers are working on the QSPR analysis of various molecules [3,18,8,10,11,15,16,17,23,24,25,26,33,31,32,34], since it is an economically efficient mechanism to test compounds instead of testing them in a wet lab. Moreover, QSPR analysis can be used to develop models that can forecast properties or activities of organic chemical substances.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure - Property Relationship (QSPR) Analysis of Some Closed Neighborhood Degree Based Topological Indices for Octane Isomers

Ravi,

Desikan

2024

Preprint

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Topological descriptors defined on chemical structures are effective in understanding the properties and activities of chemical molecules. Open neighborhood degree sum based topological indices were studied recently by Vignesh and Kalyani Desikan [29]. Vignesh et al. [30] proposed the reciprocal versions of the indices mentioned in [29]. In this paper, the Quantitative Structure - Property Relationship (QSPR) analysis of the proposed closed neighborhood versions of the indices dened in [29] and [30] are analyzed. QSPR analysis is a statistical procedure for examining molecular activity. QSPR analysis of the proposed indices is performed for octane isomers to uncover their predicting power. Curvilinear regression models are obtained and analysed for the physico-chemical properties of the octane isomers in terms of the proposed indices. We fit linear, quadratic and cubic models for estimating the physico-chemical properties of octane isomers based on the proposed indices. Among our proposed models, the cubic regression model gave the best estimates for the physico-chemical properties of octane isomers. Also, the sensitivity analysis of our proposed indices is performed. Further, we compute the dened closed neighborhood topological indices forHyaluronic Acid - Curcumin Conjugates (HA)n, n>=1.

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Predicting physico-chemical properties of octane isomers using QSPR approach

Cited by 19 publications

References 8 publications

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors

Topological Descriptors and QSPR Models of Drugs used in Blood Cancer

Quantitative Structure - Property Relationship (QSPR) Analysis of Some Closed Neighborhood Degree Based Topological Indices for Octane Isomers

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