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Volume 21 (2007), Issue 5-6, Pages 279-292

Vibrational analysis of deoxy-andrographolide using MM/QM methods

P. K. Singh,1 Tanveer Hasan,1 Onkar Prasad,1 Leena Sinha,1 Sudha Jain,2 Kanwal Raj,3 N. Sundaraganesan,4 and Neeraj Misra1,5

1Department of Physics, Lucknow University, 226007, India
2Department of Chemistry, Lucknow University, 226007, India
3Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow-226001, India
4Department of Physics (Engg), Annamalai University, Annamalainagar-608002, India
5B-981, sector-A, Mahanagar, Lucknow-226006, India

Copyright © 2007 Hindawi Publishing Corporation. 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.


Bioactive natural products have an enormous economic importance as speciality chemicals. Extracts of the shrub Andrographis paniculata are widely used as herbal medicines in many countries. Diterpenoid lactones isolated from these extracts have been the subject of extensive investigation, and one of its constituent diterpenoid is deoxy-andrographolide. A complete normal coordinate analysis was performed for deo-andrographolide in terms of the calculation by using Classical mechanics and Quantum mechanical methods.The study of vibrational spectra helps in understanding the dynamical behaviour and hence a lot of information can be derived about the conformation. The geometrical parameters and the vibrational spectra have been discussed in detail.