Estimating the physicochemical properties of antiemetics using degree-based topological descriptors

Abstract

Antiemetics are medications that are used to treat or prevent vomiting or nausea. These two common symptoms are the results of different conditions that include procedures, therapies, and medications. In most cases, antiemetics are required to control vomiting, especially in cases of severe dehydration. Topological descriptors are numerical numbers associated with the chemical substances and used in Quantitative Structure-Property Relationship (QSPR) research to predict their physical and chemical properties. In this work, we used linear and multiple regression models to estimate the physical and chemical properties of antiemetic drugs by using topological descriptors as independent variables. Moreover, a Maple-based algorithm is developed to compute the degree-based topological descriptors.

GRAPHICAL ABSTRACT

Keywords:

• Quantitative structure-property relationship (QSPR)
• antiemetics
• topological indices

Disclosure statement

No potential conflict of interest was reported by the author(s).