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Vol. 35 No. 4 (2023): Vol 35 Issue 4, 2023

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Computational Insights on Solvation and Hydrogen Bonding Studies of Indomethacin

https://doi.org/10.14233/ajchem.2023.27296
B. Yogeswari
Department of Physics, Sri Eshwar College of Engineering (Autonomous), Coimbatore-641202, India
https://orcid.org/0000-0002-7700-9199
S. Deivanayaki
Department of Physics, Sri Ramakrishna Engineering College (Autonomous), Coimbatore-641022, India
https://orcid.org/0000-0003-3963-1574
A. Sajitha Banu
Department of Physics, PSNA College of Engineering and Technology (Autonomous), Dindigul-624622, India
https://orcid.org/0000-0003-4416-1781
E. Jayanthi
Department of Chemistry, Kongunadu Arts and Science College (Autonomous), Coimbatore-641029, India
https://orcid.org/0000-0001-9794-0143

Corresponding Author(s) : B. Yogeswari

yogeshwari.b@sece.ac.in

Asian Journal of Chemistry, Vol. 35 No. 4 (2023): Vol 35 Issue 4, 2023

Abstract

Over a long time, non-steroidal anti-inflammatory drugs (NSAIDs) play a vital role in medical field. Indomethacin is a NSAID mainly used against inflammation and pain. But the poor solubility of indomethacin limits its therapeutic usage. Hydrotropy is a solubilization technique used to enhance the drug solubilization. Microscopic solvent effect is considered to be a part of hydrotropy in which hydrogen bond (H-bond) networks are formed with an isolated molecule with solvent molecules such as water. A comprehensive theoretical investigation was performed under density functional theory (DFT) to explore the isolated and monohydrated indomethacin complexes. The geometries were optimized on B3LYP method with 6-311G (2d,2p) basis set. The interaction energies of hydrated indomethacin complexes were computed by correcting the basis set superposition error. Natural bond orbital (NBO) study was performed in order to deepen the knowledge on O-H···O and C-H···O type H-bonds. A linear relationship between H-bond length and the stabilization energy (E(2))was observed in the solvated indomethacin complexes with a correlation coefficient of 0.8346. It identifies maximum E(2) (95.33 Kcal/mol) in INDO-12 complex. The molecular electrostatic potential mapping (MESP) for the optimized structures was also analyzed.

Keywords

Indomethacin Hydrotropy Hydrogen bond Molecular electrostatic potential mapping
Yogeswari, B., Deivanayaki, S., Banu, A. S., & Jayanthi, E. (2023). Computational Insights on Solvation and Hydrogen Bonding Studies of Indomethacin. Asian Journal of Chemistry, 35(4), 861–868. https://doi.org/10.14233/ajchem.2023.27296
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