Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective

Cemal Parlak; Özgür Alver; Özge Bağlayan; Onur Demirel

doi:10.17776/csj.1112531

EN

Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective

Abstract

Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug alone. In the scope of this work, the possible structural interaction edges, some important electronic properties and the binding energy evaluations of the IBP&PCM system were examined with density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). Further, all the configurations were subjected to biological activity evaluations. It was observed that hydrogen bonding interactions are possible for the examined drug couple and configuration 4 is the most stable form whereas C1 and C6 are better inhibitors. Therefore, possible advantages and disadvantages or possible side effects must be taken into account before combining these two important drug molecules.

Keywords

Supporting Institution

Eskişehir Technical University

Project Number

20ADP133

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Details

Primary Language

English

Subjects

Classical Physics (Other)

Journal Section

Research Article

Authors

Cemal Parlak
0000-0002-6115-6098
Türkiye

Özgür Alver
0000-0003-0647-4242
Türkiye

Özge Bağlayan ^*
0000-0002-0753-0325
Türkiye

Onur Demirel
0000-0001-9695-9141
Germany

Publication Date

March 26, 2023

Submission Date

May 5, 2022

Acceptance Date

November 16, 2022

Published in Issue

Year 2023 Volume: 44 Number: 1

DOI

https://doi.org/10.17776/csj.1112531

IZ

https://izlik.org/JA52DW86WJ

Cite

RIS / Bibtex

APA

Parlak, C., Alver, Ö., Bağlayan, Ö., & Demirel, O. (2023). Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective. Cumhuriyet Science Journal, 44(1), 188-196. https://doi.org/10.17776/csj.1112531

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