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 index
ISI
α
,
β
ve
G
and general ve-Zagreb index
M
α
ve
G
of graph
G
and compute
ISI
α
,
β
ve
G
,
M
α
ve
G
, and
M
α
ev
G
(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 of
ISI
α
,
β
ve
G
,
M
α
ve
G
, and
M
α
ev
G
. Furthermore, QSPR analysis of
ISI
α
,
β
ve
G
,
M
α
ve
G
, and
M
α
ev
G
for particular values of
α
and
β
is performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates.
Interaction mechanism of aloe-emodin with trypsin: molecular structure–affinity relationship and effect on biological activities