KURINJINATHAN, P (2025) Spectral Analysis and Biological Evaluation of 3,5-Dimethyl-1-[2-(1-methyltetrazol-5-yl) sulfanylacetyl]-2,6-diphenyl-piperidin-4-one: Crystal Structure, Hirshfeld Surface, Antimicrobial Activity and Dipeptidyl Peptidase IV Inhibition. Spectral Analysis and Biological Evaluation of 3,5-Dimethyl-1-[2-(1-methyltetrazol-5-yl) sulfanylacetyl]-2,6-diphenyl-piperidin-4-one: Crystal Structure, Hirshfeld Surface, Antimicrobial Activity and Dipeptidyl Peptidase IV Inhibition, 37 (7). pp. 1679-1689. ISSN 0970-7077

[thumbnail of Spectral Analysis and Biological Evaluation of 3,5-Dimethyl-1-[2-(1-methyltetrazol-5-yl)-sulfanylacetyl]-2,6-diphenyl-piperidin-4-one Crystal Structure, Hirshfeld Surface, Antimicrobial Acti.pdf] Text
Spectral Analysis and Biological Evaluation of 3,5-Dimethyl-1-[2-(1-methyltetrazol-5-yl)-sulfanylacetyl]-2,6-diphenyl-piperidin-4-one Crystal Structure, Hirshfeld Surface, Antimicrobial Acti.pdf - Published Version
Download (2MB)

Abstract

A single crystal of 3,5-dimethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-2,6-diphenyl-piperidin-4-one (DMTSDPO) has been
synthesized and extensively characterized using analytical techniques, which involves 1H NMR, infrared, mass spectroscopy and single
crystal X-ray diffraction (SXRD). DMTSDPO is a triclinic crystal system with P1 space group, with cell dimensions a = 13.301(3) Å; b
= 17.687(4) Å; c = 20.615(4) Å and α = 89.928(10)º; β = 89.760(11)º; γ = 72.648(10)º, V = 4628.7(16) and Z = 8. The molecular structure
was identified through conservative method and refined with SHELXL-97, which produced a final R-value of 0.0446. The Hirshfeld
surface evaluation has been employed to determine the power of interactions involving hydrogen bonds between molecular pairs, revealing
predominant contributions from H···H and N···H intermolecular contacts. The derivatives were subjected to in vitro antimicrobial assays
against bacterial and fungal strains, with DMTSDPO exhibiting significant activity against E. coli. The elusive mechanism of action for
piperidine derivatives prompted a molecular docking study, shedding light on the active site region, binding modes and interactions of
active site residues with dipeptidyl peptidase IV (DPP4). This investigation contributes to a detailed understanding of the compounds
mechanism of action and holds promise for the design of novel, potent drug molecules.

Item Type: Article
Uncontrolled Keywords: Density functional theory, Hirshfeld surface evaluation, Molecular docking, Dipeptidyl, Single crystals
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Dr. B Sivakumar
Date Deposited: 03 Nov 2025 10:09
Last Modified: 03 Nov 2025 10:09
URI: https://ir.psgcas.ac.in/id/eprint/2510

Actions (login required)

View Item
View Item