alexa Abstract | FT-IR, NBO, MEP, NLO and Molecular Docking Studies of 8-Epi-9-Deoxy Goniopypyrone

Chemical Informatics
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Research Article Open Access

Abstract

FT-IR spectrum of 8-epi-9-deoxygoniopypyrone (IUPAC name: 8-hydroxy-7-phenyl-2,6-dioxa bicyclo[3.3.1]nonan-3-one) was recorded and analyzed. The vibrational wave numbers were computed using HF and DFT method and are assigned with the help of potential energy distribution method. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. From the MEP analysis, it is evident that the negative charge covers the C=O group and positive region is over the hydroxyl group. The molecular docking study suggests that the compound might exhibit inhibitory activity against human mutant p53.

To read the full article Peer-reviewed Article PDF image | Peer-reviewed Full Article image

Author(s): Sreelekshmi PB Harikumar B Resmi KS Sheena Mary Y Yohannan Panicker C Van Alsenoy C

Keywords

DFT, Pyrone: FT-IR, Molecular Docking, MEP, NBO, NLO., Cheminformatics, Bioinformatics, Molecular Docking

 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords