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Metric analysis of molecular graphs of selected anticancer drugs
Sandeep Kumar1, Vijay Kumar Bhat1
1School of Mathematics, Shri Mata Vaishno Devi University, Katra, India.
Aims:
This study aims to analyze the molecular structures of anticancer drugs using graph-theoretic parameters and to investigate their structural properties through metric-based descriptors.
Materials And Methods:
The chemical structures of vorinostat and tucidinostat are modeled as molecular graphs. Graph theoretical concepts such as metric dimension (MD), edge metric dimension (EMD), and fault-tolerant metric dimension (FTMD) are applied to study these drug molecules.
Results:
The computed invariants provide quantitative information about structural uniqueness, bond distinguishability, and robustness of the molecular graphs. The results show differences in structural complexity and stability between the two drugs based on MD, EMD, and FTMD values.
Conclusions:
The study demonstrates that these graph-theoretic parameters effectively capture important structural features of anticancer drugs. They may be useful in mathematical chemistry, molecular modeling, and drug structure analysis for future research.
