Mathematical modeling of irregularity indices for adriamycin and their statistical analysis for emetic drugs

Abstract

Anthracyclines exert cytotoxic effects on cancer cells through genotoxicity, inducing damage to their genetic material and impeding their reproductive capacity. The compound possesses a molecular framework consisting of an anthracycline ring system, which confers its pharmacological activity against cancer. Adriamycin is an anthracycline chemotherapeutic agent characterized by a structurally intricate chemical composition. In this article, we computed irregularity indices like the Albertson index, total irregularity index, Randić irregularity index and other degree-based irregularity indices to estimate the biological and chemical properties of Adriamycin. The findings are illustrated through the use of numerical figures and graphical representations. Further, we proposed the relationship between irregularity indices and the physicochemical properties of emetic drugs. We examined that the irregularity indices showed a statistically significant relationship with Molecular Weight, Monoisotopic Mass, Polar Surface Area, Heavy Atom Count, Complexity, Boiling Point, Enthalpy of Vaporization, Flash Point, Molar Refractivity and Polarizability based on the p-value (<0.5). We proposed multiple linear regression models that will be helpful to estimate the physical properties of those drugs that were not calculated. The numerical results and visual representations of our analyses will be helpful in the advancement of knowledge regarding the structure-property correlations of these drugs.

Keywords

• Chemical graph theory
• Irregularity indices
• Physiochemical characteristics
• Adriamycin
• Emetic drugs