Please use this identifier to cite or link to this item:
http://nopr.niscair.res.in/handle/123456789/56213| Title: | Computational calculations and molecular docking studies on 2-(2-ethylaminothiazol-5-oyl)benzothiazole |
| Authors: | Nirmal, N S Femila Rosy, Bojaxa A Reji, T F Abbs Fen |
| Keywords: | DFT method;Marine alkaloids;Benzothiazole and molecular docking |
| Issue Date: | Feb-2021 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | 2-(2-Ethylaminothiazol-5-oyl)benzothiazole has been synthesized and its bond length, bond angle, dihedral angle, HOMO-LUMO and Mulliken charges on the atoms have been calculated by density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis sets. Biological properties like the target receptor identification and identification of interacting residues, of this compound is identified and analyzed by using Openbabel GUI (C) software. |
| Page(s): | 273-276 |
| URI: | http://nopr.niscair.res.in/handle/123456789/56213 |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Appears in Collections: | IJC-B Vol.60B(02) [February 2021] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCB 60B(2) 273-276.pdf | 572.04 kB | Adobe PDF | View/Open |
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.