Topological Indices of Novel Drugs Used in Diabetes Treatment and Their QSPR Modeling

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.

Section: Methodsmentioning

confidence: 99%

Topological Descriptors and QSPR Models of Drugs used in Blood Cancer

et al. 2023

Punjab Univ. j. math.

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“…As a result, the linear regression model is best to examine and use in this analysis. We recommend that the reader read the following research articles [1,[14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]…”

Section: Ga(g)mentioning

confidence: 99%

Topological Indices of Drugs Used in Rheumatoid Arthritis Treatment and Its QSPR Modeling

et al. 2022

Journal of Mathematics

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A topological index is a molecular descriptor derived from the molecular structure of a chemical substance. These indices can be used to analyze mathematical values and predict various physical properties of drugs. This article discusses tofacitinib, leflunomide, upadacinib, baricitinib, filgotinib, methotrexate, and other drugs used to treat rheumatoid arthritis, and the goal of the QSPR study is to calculate the relationship between the properties under investigation (e.g., boiling point, polarity, and molar volume) and molecular descriptors. Topological indices (TIs) were imposed on said drugs to calculate the correlation with physicochemical properties in this course.

“…In this section, TIs are discussed as cardiovascular disease treatment drugs. Calculation between QSPR and TIs clearly depicts that these are vastly correlated for the aforementioned drugs of disease [24,25]. Nine medicines Eliquis, vericiguat, Pradaxa, ivabradine, dapaglifozin, empaglifozin, metoprolol, sacubitril, and valsartan are used in a mathematical analysis for cardiovascular disease.…”

Section: Regression Model and Quantitative Structure Analysismentioning

confidence: 99%

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

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.