Spectroscopic investigations, quantum chemical, molecular docking and drug likeness studies of t-butyl-3,4,5-trimethyl-2-pyrrole carboxylate

A. Kavi Bharathi,S. Christopher Jeyaseelan,Shamima Hussain,A. Milton Franklin Benial

Journal of Molecular Structure（2024）

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摘要

•FT-IR, FT-Raman spectra and DFT calculations of TBTPC was reported.•MEP and Fukui function analysis predict the reactive sites in the molecule.•Molecular docking analysis was carried out against LSD1, α-amylase, BCL-1 and MAO protein targets.•Molecular Docking results show that the molecule can inhibit gastric cancer-causing LSD1.

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关键词

t-butyl-3,4,5-trimethyl-2-pyrrole carboxylate,DFT,Fukui function,UV–Vis,NMR,Molecular docking

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