Table of Contents
Journal of Computational Methods in Physics
Volume 2014, Article ID 623235, 6 pages
Research Article

Comparative DFT Study of Phytochemical Constituents of the Fruits of Cucumis trigonus Roxb. and Cucumis sativus Linn.

1Department of Chemistry, Noorul Islam University, Kumaracoil, Kanyakumari, Tamil Nadu 629 180, India
2Department of Pharmaceutical Chemistry, Manonmaniam Sundaranar University, Tirunelveli, Tamil Nadu 627152, India
3Centre for Scientific and Applied Research, School of Basic Engineering and Sciences, PSN College of Engineering and Technology, Tirunelveli, Tamil Nadu 627012, India

Received 12 June 2014; Revised 17 July 2014; Accepted 31 July 2014; Published 12 August 2014

Academic Editor: Xavier Ferrieres

Copyright © 2014 Subarayan Bothi Gopalakrishnan et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The hepatoprotective active phytochemical constituents from the ethanolic extracts of the fruits of Cucumis trigonus Roxb. and Cucumis sativus Linn. were identified by GC-MS analysis. The density functional theory (DFT) of these molecules was calculated by density functional B3LYP methods using B3LYP/6-311++G(d,p) basis set. The optimized geometries of phytochemical constituents were evaluated. Physicochemical properties such as HOMO, LUMO, ionization potential, electron affinity, electronegativity, electrochemical potential, hardness, softness, electrophilicity, total energy, and dipole moment have also been recorded. These are very important parameters to understand the chemical reactivity and biological activity of the phytochemical constituents. Glycodeoxycholic acid and 2-(2-methylcyclohexylidene)-hydrazinecarboxamide were found to be effective drugs selected on the basis of their HOMO and LUMO energy gap and softness. The effective properties of these compounds may be due to the presence of amino, carbonyl, and alcohol as a functional group.