• S. Prabhu Sri Venkateswara College of Engineering, Sriperumbudur, India 602 105
  • M. Arulperumjothi Ethiraj College for Women, Chennai, India 600 008
Keywords: Topological indices, molecular graph, pyrene, wiener index, gutman index, zagreb index, structure-property, structure-activity


Drug discovery is mainly the result of chance discovery and massive screening of large corporate libraries of synthesized or naturally-occurring compounds. Computer aided drug design is an approach to rational drug design made possible by the recent advances in computational chemistry in various fields of chemistry, such as molecular graphics, molecular mechanics, quantum chemistry, molecular dynamics, library searching, prediction of physical, chemical, and biological properties.  The structure of a chemical compound can be represented by a graph whose vertex and edge specify the atom and bonds respectively. Topological indices are designed basically by transforming a molecular graph into a number. A topological index is a numeric quantity of a molecule that is mathematically derived from the structural graph of a molecule. In this paper we compute certain topological indices of pyrene molecular graph. The topological indices are used in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies. 


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Author Biographies

S. Prabhu, Sri Venkateswara College of Engineering, Sriperumbudur, India 602 105
Department of Applied Mathematics
M. Arulperumjothi, Ethiraj College for Women, Chennai, India 600 008
Department of Mathematics,


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How to Cite
Prabhu, S., & Arulperumjothi, M. (2017). ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS. JOURNAL OF ADVANCES IN CHEMISTRY, 13(8), 6406-6412. https://doi.org/10.24297/jac.v13i8.5747