Nirmal, N. S. Femila

Computational calculations and molecular docking studies on 2-(2-ethylaminothiazol-5-oyl)benzothiazole - Vol.60B(2), Feb. - New Delhi CSIR 2021 - 273-276p.

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.


GENERAL CHEMISTRY
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