Computational calculations and molecular docking studies on 2-(2-ethylaminothiazol-5-oyl)benzothiazole
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Computational calculations and molecular docking studies on 2-(2-ethylaminothiazol-5-oyl)benzothiazole
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| Creator |
Nirmal, N S Femila
Rosy, Bojaxa A Reji, T F Abbs Fen |
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| Subject |
DFT method
Marine alkaloids Benzothiazole and molecular docking |
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| Description |
273-276
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. |
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| Date |
2021-02-11T10:28:10Z
2021-02-11T10:28:10Z 2021-02 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/56213 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJC-B Vol.60B(02) [February 2021]
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