alexa Substituent Effect On Reactivity Of βCCM: A Computational Study
ISSN: 2150-3494

Chemical Sciences Journal
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)

Share This Page

Additional Info

Loading Please wait..

4th European Chemistry Congress
May 11-13, 2017 Barcelona, Spain

Goncagul Serdaroglu
Cumhuriyet University, Turkey
ScientificTracks Abstracts: Chem Sci J
DOI: 10.4172/2150-3494-C1-008
βC compounds used in the treatment of many disease as a effective drug are obtained from both plants and marine organism as a secondary metabolism product. Here, all DFT calculations conducted with 3 basis set such as 631G(d,p), 631+G(d,p) and 6311++G(d,p) in both the gas phase and the water phase have been performed to predict the most reactive structure among the studied C1-substituted- N9-methyl-βCCM derivatives, which the substituent groups are that A (anthracen-9-yl), B (naphthalene-1- yl), C (naphthalene-2-yl), D (6-methoxynaphthalene-2-yl), E (phenanthrene-9-yl). The structure A is predicted as the most reactive structure in according to the quantum chemical descriptors such as the Energy Gap and global hardness values, that is, the Energy Gap of structure A has the lowest value than the other structures. Also it is determined as the soft molecule among the studied structures. As seem from Table 1, the calculated parameters are mostly compatible with each other to detemine the most reactive structure ot the less reactive structure. This work is to aim to contribute to the future development of the new drug molecules using the computational tools based on the quantum chemical descriptors.

Goncagul Serdaroglu has completed his PhD from Cumhuriyet University (2008) and postdoctoral studies from Auburn University (2013). Her major research interests are on structural properties and chemical behavior of biologically and pharmacologically important molecules by using computational tools.

Email: [email protected]

image PDF   |   image HTML

Relevant Topics

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