NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.42 [2005] >
IJBB Vol.42(5) [October 2005] >

Title: QSAR analysis of 2,4-diaminopyrido[2,3-d]pyrimidines and 2,4-diaminopyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors
Authors: Jain, P
Soni, L K
Gupta, A K
Kashkedikar, S G
Keywords: Dihydrofolate reductase
Quantitative structure-activity relationship analysis
2,4-diaminopyrido [2,3-d] pyrimidine
2,4-diaminopyrrolo [2,3-d] pyrimidine
Lowest unoccupied molecular orbital (LUMO)
Dipole moment
Issue Date: Oct-2005
Publisher: CSIR
IPC CodeC12Q1/00,C12Q1/68
Abstract: Dihydrofolate reductase (DHFR) plays a ubiquitous role in the biosynthesis of DNA, RNA and essential amino acid methionine, and exhibits potential application in the treatment and prophylaxis of AIDS-associated opportunistic microbial infections. In this study, a series of DHFR analogs of 2,4-diaminopyrido[2,3-d]pyrimidines and 2,4-diaminopyrrolo[2,3-d]pyrimidines were subjected to quantitative structure-activity relationship (QSAR) analysis. The results showed that the electronic properties, energy of lowest unoccupied molecular orbital (LUMO) and Z-component of dipole moment (DPL₃) of the molecule could be explored to design the potent DHFR inhibitors. LUMO is indicative of π-bonding interaction of species crucial for the electrophilicity of the molecules. This suggests that molecules are able to interact with electron-rich area at the receptor site. DPL₃ is related to the molecular charge distribution in Z-component. These electronic parameters can be altered through the incorporation of electronegative groups. The QSAR study provides important structural insights for designing the potent DHFR inhibitors.
Page(s): 315-320
ISSN: 0301-1208
Source:IJBB Vol.42(5) [October 2005]

Files in This Item:

File Description SizeFormat
IJBB 42(5) 315-320.pdf155.08 kBAdobe PDFView/Open
 Current Page Visits: 101 
Recommend this item


Online Submission of Articles |  NISCAIR Website |  National Knowledge Resources Consortium |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2015 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 164475 since 01-Sep-2015  Last updated on 21-Jun-2016Webmaster: