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Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine: An enzymes inhibition study

Paper ID Volume ID Publish Year Pages File Format Full-Text
14898 1360 2016 17 PDF Available
Title
Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine: An enzymes inhibition study
Abstract

•Experimental and theoretical spectroscopic analyses (FT-IR, UV, 1H & 13C NMR) of title compound.•Theoretical IR frequencies are found in good agreement with IR experiments.•Molecular properties like HOMO-LUMO analysis, NBO analysis, chemical reactivity descriptors.•Enzyme inhibition study of the synthesized compound.•Molecular docking and Hirshfeld analysis of intermolecular interactions.

The biologically relevant molecule; 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine was synthesized and characterized by FT-IR, UV, 1H and 13C NMR, MS, CHN microanalysis, X-ray crystallography as well as by theoretical, B3LYP/6-311++G(d,p), calculations. The vibrational bands appearing in the FT-IR were assigned with great accuracy using animated modes. Molecular properties like HOMO–LUMO analysis, chemical reactivity descriptors, MEP mapping, dipole moment and natural charges have been presented at the same level of theory. The theoretical results are found in good correlation with the experimental data obtained from the various spectral techniques. Moreover, the Hirshfeld analysis was performed to explore the secondary interactions and associated 2D fingerprint plots. Perimidine molecule displayed promising inhibitory activity against acetylcholinesterase (AChE) as compared to the reference drug, tacrine. Molecular docking was carried out to ascertain the synthesized molecule into the X-ray crystal structures of acetylcholinesterase at the active site to find out the probable binding mode. The results of molecular docking admitted that perimidine may reveal enzyme inhibitor activity.

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Keywords
2-(Thiophen-2-yl)-2,3-dihydro-1H-perimidine; B3LYP/6-311++G(d,p); Enzyme inhibitor; Molecular docking; Hirshfeld analysis
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Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine: An enzymes inhibition study
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 64, October 2016, Pages 185–201
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us