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image of Synthesis, Crystal Structure, Spectroscopic Characterization, In Vitro and In Silico Molecular Docking Studies of Benzyl Tetrazole-N-Isobutyl Acetamide Hybrid

Abstract

Background

Tetrazole-based compounds are of significant interest due to their potential pharmacological applications. The current study focuses on the synthesis and analysis of such a compound.

Objective

This research aims to synthesize the title compound N-(3-methyl-1-phenyl-2-(1H-tetrazol-1-yl) butyl) acetamide, analyze its crystal structure, perform computational studies, and evaluate its potential pharmacological activities and it’s and supports, specifically antidiabetic and anti-inflammatory properties.

Methods

The title compound, CHNO, was synthesized, and its crystal structure was confirmed using single-crystal X-ray diffraction analysis by default parameters. Density Functional Theory (DFT) calculations were performed using the Gaussian 09W software package with the B3LYP/6-311++G (d,p) method to optimize the compound's structure and calculate its HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP), and Mulliken charge distribution. , antidiabetic and anti-inflammatory activities were assessed and compared with standard drugs by using reported protocols. Additionally, molecular docking studies were conducted with enzymes related to diabetes and inflammation with default parameters, and Auto-Dock 4.2 software was used.

Results

The X-ray diffraction analysis confirmed the crystal structure, and the Density Functional Theory (DFT) calculations provided insights into the molecular properties of the compound. Molecular docking experiments with relevant enzymes further supported the significant antidiabetic and anti-inflammatory activities demonstrated in the tests.

Conclusion

The synthesized tetrazole-based compound exhibits promising antidiabetic and anti-inflammatory activities, supported by both experimental and theoretical studies, suggesting its potential for further pharmacological investigation.

© 2024 Bentham Science Publishers
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2024-11-07
2025-01-18

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Synthesis, Crystal Structure, Spectroscopic Characterization, In Vitro and In Silico Molecular Docking Studies of Benzyl Tetrazole-N-Isobutyl Acetamide Hybrid
Bentham Science Publishers ; https://doi.org/10.2174/0115734072343177241101103244
/content/journals/cbc/10.2174/0115734072343177241101103244
/content/journals/cbc/10.2174/0115734072343177241101103244
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  • Article Type:     Research Article
Keywords: mulliken charge distribution ; molecular docking ; DFT ; Crystal structure ; MEP ; in vitro

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