Computational calculations and molecular docking studies on 2-(2-ethylaminothiazol-5-oyl)benzothiazole

 

NIRMAL, FEMILA ; Reji, T F Abbs Fen; Rosy, Bojaxa A

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.

 


Keyword(s)

DFT method, marine alkaloids, benzothiazole and molecular docking

 


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