Computational study on anti-inflammatory and anti-hypertensive drug molecules interaction with base pairs

Year 2020, Volume: 1 Issue: 2, 34 - 38, 30.12.2020

Işılay Öztürk , Armağan Kınal , Toomas Tamm

Abstract

Non-steroidal anti-inflammatory drugs (NSAIDs) and anti-hypertensive drugs have been in use for a long time for the treatment of inflammation, pain, hypertension. Besides these functions, they also show different types of other activities. Many of them exhibit critical side effects in different types of cancer such as colon, lung and breast cancer. In the present study, we computationally investigated the interactions of some nonsteroidal anti-inflammatory and anti-hypertensive drugs (acebutolol, naproxen, diflunisal, bisoprolol) with nucleobases (A, C, G, T) by employing several DFT functionals namely B3LYP, B3LYP-D2 and ωB97X-D. The main purpose of this study is was to determine the strengths of drug-DNA-base interactions that can provide insights about the side effects of the drugs. The calculations were produced the following results. Acebutolol has the highest interaction between adenine in single base-drug complexes. However, acebutolol has the strongest interaction between the guanine-cytosine base pair. The ωB97X-D method, which accounts for dispersion interaction properly, gives better results than the B3LYP and B3LYP-D2 methods.

Keywords

NSAIDs, beta blockers, nucleobase, nucleobase pairs, binding energies, DFT methods

Supporting Institution

this paper were performed at High Performance and Grid Computing Center (TRUBA resources)

Thanks

The authors thank the all calculations reported in this paper were performed at High Performance and Grid Computing Center (TRUBA resources). I.Ö. wishes to thank Armağan Kınal and Toomas Tamm.

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