Topological indices of novel drugs used in blood cancer treatment and its QSPR modeling

et al. 2023

Punjab Univ. j. math.

Self Cite

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.

Self Cite

“…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

Self Cite

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.

“…Novel drugs used in cancer treatment were discussed by Havare [ 6 ] and discussed that drug discovery is a costly and complex phenomenon, so these are best predicted with this method. Blood cancer drug QSPR modeling was done by Nasir et al [ 8 ] which shows a strong correlation between TIs and drug properties. Advances in QSPR studies for various topological indices for various chemical structures motivated us to work on the current research problem.…”

Section: Introductionmentioning

confidence: 99%

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

BioMed Research International

et al. 2022

Self Cite

A topological index is a real number derived from the structure of a chemical graph. It is helpful to determine the physicochemical and biological properties of a wide range of drugs, and it better reflects the theoretical properties of organic compounds. This is accomplished using degree-based topological indices. Vitiligo is a common, acquired skin pigmentation disorder that significantly impacts the quality of life. It frequently embodies a therapeutic challenge, resulting in interest in alternative treatments based on vitamin and herbal supplements. In this article, azathioprine, clobetasol, desonide, hydrocortisone valerate, and other drugs utilized to cure vitiligo have discoursed, and the goal of QSPR revision is to determine the mathematical relationship between properties under investigation (e.g., polarity and enthalpy) and diverse descriptors associated with the drugs’ molecule. The QSPR model will help to predict physical properties. In this study, topological indices (TIs) imposed on said drugs were found to have a good correlation with physicochemical properties in this course. Finally, this work can be helpful to design and synthesize new vitiligo treatments and other disease drugs.