Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs

Abstract

Objectives: To study some newly introduced neighborhood degree-based topological indices (TIs) for chemical structures of antituberculosis drugs as predictors of various physicochemical properties of antituberculosis drugs. Methods: We compute neighborhood TIs of the 15 antituberculosis drugs from their chemical structures. Further we apply Quantitative Structure Property Relationship (QSPR) approach to correlate the physicochemical properties such as boiling point, flash point, enthalpy, molar refractivity, polarizability and molar volume of the drugs with the values of the TIs obtained from the structures. Findings: The TIs are found to have very good correlation with the properties of the drugs. Although all the considered TIs can be used to predict the physicochemical properties of the drugs, but to have better result, we consider three indices based on their correlation with each property of the drugs and established a linear regression equation to obtain the said properties of the drugs. Also, the predicted values are compared with the experimented values and found to have good predictive ability with a very low margin of error with the experimented values. Novelty: We have considered 16 neighborhood degree-based topological indices which are found to have better correlation with the properties of antituberculosis drugs than the degree-based TIs.

Estimating physico-chemical properties of drugs for prostate cancer using degree-based and neighbourhood degree-based topological descriptors

“…In 2020, Mondal et al [35] explored the neighbourhood Zagreb index of product graphs. Aditya Pegu et al [36] studied the predictive ability of some neighbourhood degree-based topological indices for antituberculosis drugs in 2023. Debasis Chanda et al [37] inspected applications of graph topology in the manufacturing of anti-cancer drugs and concentrated on the molecular structure of the anticancer medication manufacturing process utilised to make hyaluronic acidpaclitaxel conjugates in 2023.…”