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Vol. 38 No. 7 (2026): Vol. 38, No 7 (2026)

Copyright (c) 2026 V. Gokila, K. Karpagavalli, K. Raju, R. Aswini, S. Selvakumar, P. Manikandan

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Quantum Chemical, Spectroscopic, Biological and Molecular Simulation Evaluation of N-(4-Methyl-2-pyridyl)acetamide as COX-2 Targeting Anti-Inflammatory Agent

https://doi.org/10.14233/ajchem.2026.36087
V. Gokila
Department of Physics, A.V.C. College (Autonomous), Mannampandal, Mayiladuthurai-609305, India
https://orcid.org/0009-0005-9538-5867
K. Karpagavalli
Department of Physics, A.V.C. College (Autonomous), Mannampandal, Mayiladuthurai-609305, India
https://orcid.org/0009-0009-3206-7895
K. Raju
Department of Physics, Easwari Engineering College (Autonomous) Ramapuram, Chennai-600089, India
https://orcid.org/0000-0002-1871-9246
R. Aswini
Department of Physics, A.V.C. College (Autonomous), Mannampandal, Mayiladuthurai-609305, India
https://orcid.org/0009-0003-7348-3277
S. Selvakumar
Department of Physics, Sri Akilandeswari Women’s College, Wandiwash-604408, India
https://orcid.org/0009-0000-5253-853X
P. Manikandan
Department of Physics, Arignar Anna Government Arts College, Cheyyar-604407, India
https://orcid.org/0009-0003-9736-6294

Corresponding Author(s) : K. Karpagavalli

karpagam2abi@gmail.com

Asian Journal of Chemistry, Vol. 38 No. 7 (2026): Vol. 38, No 7 (2026)

Abstract

Chronic inflammation has a major impact on the progression of many debilitating disorders such as rheumatoid arthritis, cardiovascular ailments and neurodegenerative conditions, emphasising the urgent identification of novel pharmacological agents with increased potency and reduced toxicity. This study focuses on the synthetic preparation, spectral studies and molecular modeling analysis and biological assessment of N-(4-Methyl-2-pyridyl)acetamide (4MPA), a nitrogen-containing heterocyclic compound with potential anti-inflammatory activity. Structural integrity was confirmed through FT-IR and Raman spectroscopic analyses. Computational investigations employing DFT demonstrated favourable electronic features including optimised geometries and well-distributed electrostatic potential surfaces. In silico pharmacological profiling indicated high oral bioavailability, excellent intestinal absorption (95.19%) and low skin permeability, affirming the drug-like nature of compound. Molecular docking studies showed stable interactions of 4MPA with inflammatory targets 5F19, with binding energy of -5.78 kcal/mol, respectively, corresponding inhibition constants suggesting moderate to strong affinity. These complexes were stabilised by key hydrogen bonds and hydrophobic interactions, indicative of potential pathway modulation. The compound also demonstrated acceptable pharmacokinetic properties, supporting its suitability as a drug candidate. These findings identify 4MPA as a promising anti-inflammatory agent with potential supplementary antimicrobial properties, warranting further mechanistic and optimisation studies.

Keywords

N-(4-Methyl-2-pyridyl)acetamide Anti-inflammatory activity Density functional theory Molecular docking
(1)
Gokila, V.; Karpagavalli, K.; Raju, K.; Aswini, R.; Selvakumar, S.; Manikandan, P. Quantum Chemical, Spectroscopic, Biological and Molecular Simulation Evaluation of N-(4-Methyl-2-pyridyl)acetamide As COX-2 Targeting Anti-Inflammatory Agent. ajc 2026, 38, 1873-1889.
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