Quick Menu

Upcoming Journals

International Research Journal of Pure and Applied Chemistry

International Research Journal of Pure and Applied Chemistry, ISSN: 2231-3443,Vol.: 14, Issue.: 1

 

Original-research-article

 

A Theoretical Study of the Relationships between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation

 

 

Gaston Assongba Kpotin1*, Gauthier Kankinou1, Urbain A. Kuevi1, Juan S. Gómez-Jeria2 and Jean-Baptiste Mensah1

1Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), Faculty of Sciences and Technologies, University of Abomey-Calavi, 01BP1326 Cotonou, Benin.

2Quantum Pharmacology Unit, Department of Chemistry, Faculty of Sciences, University of Chile, Las Palmeras 3425, Santiago 7800003, Chile.

 

Abstracts

 

A DFT study of the relationships between electronic structure and inhibitory effects of caffeine derivatives on neoplastic transformation was carried out. We obtain one statistically significant equation (R=0.97, R2= 0.94, adjusted R2= 0.92, F(7,34) =71.40 (p<0.00001), SD=0.14), relating the variation of the biological activity with the variation of the values of a definite set of local atomic reactivity indices. Based on the analysis of the results, a partial pharmacophore was built that can be employed as a tool for the development of more active molecules. Calculations have been performed by DFT/B3LYP method in the 6-31G orbital basis set.

 

Keywords :

Caffeine; anticancer; QSAR; pharmacophore; DFT; electronic structure.

 

Full Article - PDF    Page 1-10    Article Metrics

 

DOI : 10.9734/IRJPAC/2017/32694

Review History    Comments

Search this site

Advanced Search

Announcement & News

SCOPUS selected Annual Research & Review in Biology (ARRB)

We are delighted to inform that famous indexing organization SCOPUS (from Elsevier) selected  A...

Index Copernicus Evaluation Result Released

We are delighted to inform that Index Copernicus (a leading indexing organization from Pol...

Journal Repository (JR): Permanent Digital Archiving of SDI journals

SDI is happy to announce that all our journals are now permanently archived in Journal Repository (J...

Index Copernicus Value of British Journal of Medicine and Medical Research

  We are delighted to inform that Index Copernicus (a leading indexing organization ...

SDI journal got 35th ranking in Publons

We are delighted to announce (as of 04/01/2016) that British Journal of Medicine and Medical Re...

Growth of SDI and world publication market

As of 2014, total 25,064 journals are competing in World market of journal publication. In 2011, tot...

Publication and site statistics (up to Sept, 2015)

  Number of submission: 22181 (Total up to Sept, 2015) Number of published paper: 10949&n...

Index Medicus selected 15 SDI journals

We are delighted to inform that Index Medicus (IMSEAR) has selected following 15 SDI journals for in...

SCIENCEDOMAIN international received 5844 submissions in 2013

SCIENCEDOMAIN international is pleased to announce that it has received 5844 submissions in 2013, ac...

Science (IF: 31) report confirmed the high standard of SDI journal

As per a recent report (Link) of Science journal (present Impact factor 31), one of our journal (Bri...



SCIENCEDOMAIN Awards

Browser Compatibility : Mozila firefox, Google Crome and IE 7 & above. Creative Commons License Terms & Condition   |   Privacy Policy   |   Join Us   |   Help   |   Contact Us
© Copyright 2010-2017, SCIENCEDOMAIN international. All rights reserved.