Structural and computational investigations of amide derivative: Conformational, supramolecular analysis, and biological evaluation

Mahesha and Udaya Kumar, A. H. and Lokanath, N. K. (2025) Structural and computational investigations of amide derivative: Conformational, supramolecular analysis, and biological evaluation. Journal of Molecular Structure, 1341. ISSN 00222860

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Abstract

Structural studies of amide bonds in organic molecules are crucial due to their significance in biomolecules such as peptides, proteins, DNA, and RNA. In this study, we synthesized a novel 4-methoxy-N-(2-(methylthio)phenyl)benzamide molecule and characterized it using spectroscopic techniques and X-ray diffraction analysis. Structural investigations confirm that the molecule adopts a trans form with an anti-periplanar (+ap) conformation. The intramolecular interactions of the amide chain play a key role in maintaining the overall molecular conformation. Additionally, the amide group contributes to the supramolecular architecture by forming intramolecular interactions along with other interactions in stabilizing the supramolecular architecture. π-based intramolecular interactions further enhance crystal packing stability. Various computational analyses, including Hirshfeld surface analysis, QTAIM, and Enrichment ratio analysis, were conducted to evaluate the nature of these interactions. Moreover, DFT studies were performed to determine the HOMO-LUMO energy gap and identify active sites using MEP. The comparison of 4MPB, 4MPB-Ortho, and 4MPB-Meta based on their electronic properties highlights notable differences in their stability and reactivity. Biological properties were assessed using ADMET and docking studies. © 2025

Item Type:	Article
Uncontrolled Keywords:	Amide bond; DFT studies; Enrichment ratio; Molecular docking; Structural studies
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Vasantha library uom
Date Deposited:	01 Dec 2025 11:25
Last Modified:	01 Dec 2025 11:25
URI:	http://eprints.uni-mysore.ac.in/id/eprint/18164

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