Abstract
The design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. These properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Generalization of descriptors may reduce not only the number of molecular graph-based descriptors but also improve existing results and provide a better correlation to several molecular properties. Recently introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. In this article, we propose the general ve-inverse sum indeg indexISIα,βveGand general ve-Zagreb indexMαveGof graphGand computeISIα,βveG,MαveG, andMαevG(general ev-degree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. Several ve-degree- and ev-degree-based topological indices are obtained as a special case ofISIα,βveG,MαveG, andMαevG. Furthermore, QSPR analysis ofISIα,βveG,MαveG, andMαevGfor particular values ofαandβis performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates.
Highlights
In this period of exponential technological development, pharmaceutical and chemical technologies have grown rapidly
A large number of chemical experiments are needed to determine the pharmacological, chemical, and biological properties of these new compounds and drugs, which significantly increases the workload of pharmaceutical and chemical researchers. ese properties of the drugs may be predicted without using any weight lab by analyzing the molecular structure of the relevant drug using a well-known tool of chemical graph theory known as topological index
Topological indices are defined as numerical values associated with chemical constitution, which is used for correlation of chemical structure with numerous characteristics such as chemical reactivity, pharmacological activity, and physical properties
Summary
E design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. e molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. ese properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. E design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. E molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. Ese properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. We propose the general ve-inverse sum indeg index ISIv(eα,β)(G) and general ve-Zagreb index Mvαe(G) of graph G and compute ISIv(eα,β)(G), Mvαe(G), and Meαv(G) (general evdegree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. QSPR analysis of ISIv(eα,β)(G), Mvαe(G), and Meαv(G) for particular values of α and β is performed, which reveals their predicting power. ese results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
