| 000 -LEADER |
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| fixed length control field |
a |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20201215112412.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
201215b xxu||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE |
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| Original cataloging agency |
AIKTC-KRRC |
| Transcribing agency |
AIKTC-KRRC |
| 100 ## - MAIN ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
12771 |
| Author |
Bose, Priyanka |
| 245 ## - TITLE STATEMENT |
|---|
| Title |
QSAR, Pharmacophore Mapping and Molecular Docking of 2,4-Diaminoquinazoline as Antitubercular Scaffold: A Computational Hybrid Approach |
| 250 ## - EDITION STATEMENT |
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| Volume, Issue number |
Vol.81(6), Nov-Dec |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
|---|
| Place of publication, distribution, etc. |
Mumbai |
| Name of publisher, distributor, etc. |
Indian Journal of Pharmaceutical Science |
| Year |
2019 |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Pagination |
1078-1088p. |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
The 2,4-diaminoquinazoline is a well-known scaffold with a great potential to generate a library. In the following research work different computational strategies were applied on 2,4-diaminoquinazoline moiety to estimate its efficiency as an antitubercular scaffold among its other versatile biological activities reported in several published studies. Each data has defined specific substitution mode on the scaffold to be active on different protein site or for disease condition. The following experiment regards of 2D-QSAR, 3D-QSAR, active site and blind docking, structural orientation, pharmacophore mapping and further designing of the data set with possible real active moiety. 2D-QSAR has shown good reliability with r2 = 0.8190, q2_LOO = 0.7711 and external pred_r2 = 0.5321, along with 3D-QSAR has good predictability, q2 (r2cv) = 0.7601, pred_r2 = 0.5567. Further ligand based pharmacophore mapping was carried out for estimating atomic contribution to chemical feature for the compound. The generated hypothesis established that hydrogen accepter, donor and aromatic ring with electronegative atom are the important features. Finally, outcomes of all results were recapitulated to design new compounds. Some compounds also were designed depending on the computational finding and concludes the suitability of the scaffold to be antiTB active. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| 9 (RLIN) |
4639 |
| Topical term or geographic name entry element |
PHARMACEUTICS |
| 700 ## - ADDED ENTRY--PERSONAL NAME |
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| 9 (RLIN) |
12772 |
| Co-Author |
Mishra, Mitali |
| 773 0# - HOST ITEM ENTRY |
|---|
| Title |
Indian journal of pharmaceutical sciences |
| International Standard Serial Number |
0250-474X |
| Place, publisher, and date of publication |
New Delhi Indian Pharmaceutical Association |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| URL |
https://www.ijpsonline.com/articles/qsar-pharmacophore-mapping-and-molecular-docking-of-24diaminoquinazoline-as-antitubercular-scaffold-a-computational-hybr.pdf |
| Link text |
Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
|
| Koha item type |
Articles Abstract Database |
