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]

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