Topic of Research Seminar: Applications of Topological Indices in Chemistry

Abstract: Topological indices relate chemical structure to chemical reactivity, physical properties, and biological activity. Quantitative Structure-Activity Relationships (QSPR) are mathematical models proposed to correlate various types of chemical reactivity, biological activity, and physical properties with topological indices/entropies. In this work, we have proposed a QSPR model between the ve-degree of end vertices of edge-based entropies and the physicochemical properties of benzene derivatives and breast cancer drugs. The relationships were analyzed using SPSS. Our study demonstrates that physicochemical properties such as critical pressure, Henry’s law constant, critical temperature, Gibbs energy, LogP, critical volume, and molar refractivity can be predicted using entropies. All the results were highly positive and significant. Among the entropies considered, the Randic, Balaban, and redefined third Zagreb entropies showed the strongest correlations with the physicochemical properties. This approach can be applied in drug design and development to predict the behavior of new chemical compounds based on their structural indices.

Subject Field of Topic: Chemical Graph Theory

Name of Speaker: Muhammad Naeem

Professorial Rank of Speaker: PhD Scholar(Mathematics Dpt.) SNS – NUST

Email of Speaker: [email protected]

Research Group Weblink: https://sns.nust.edu.pk/research/mathematics-research-groups/

Affiliation of Speaker: School of Natural Sciences (SNS) – NUST

Date and Venue: (Wednesday) 23 October 2024, 1530 hrs, at CR #202 (New SNS Building), School of Natural Sciences, NUST Islamabad