Synthesis, Characterization, PASS Prediction, Molecular docking and ADME study of Benzo[b]thiophen-5-amine based Biologically Active Schiff bases.

Abstract

Adopting potentiality of benzo[b]thiophene moiety and Schiff base compounds a series of Schiff base compounds namely, 2-{[(1-benzothiophen-5-yl)imino]methyl}phenol i.e. 5a, 3-{[(1-benzothiophen-5-yl)imino]methyl}benzene-1,2-diol i.e. 5b, 2-{[(1-benzothiophen-5-yl)imino]methyl}-6-methoxyphenol i.e.5c, 2-{[(1-benzothiophen-5-yl)imino]methyl}-5-methoxyphenol i.e. 5d, 2-{[(1-benzothiophen-5-yl)imino]methyl}-4-nitrophenol i.e. 5e and 2-{[(1-benzothiophen-5-yl)imino]methyl}-4-chlorophenol i.e. 5f has been synthesized in good yield and characterized by FT-IR, Mass spectra,  ¹H-NMR and ¹³C-NMR spectroscopy. Biological activity was checked after performing antimicrobial and antifungal activities of synthesized compounds using the Minimum inhibitory concentration (MIC) determination technique. Computational studies like PASS (Prediction of Activity Spectra for Substances) prediction, molecular docking, and an ADME (Absorption, Distribution, Metabolism, Excretion) study were performed to gain it’s in silico properties.