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Journals / Bulletin of Biotechnology / 2020 / Cilt: 1 - Sayı: 2

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

Işılay ÖZTÜRK
Armağan KINAL
Toomas TAMM
Pages
34–38
Publication Date
2020-12-30
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The ωB97X-D method, which accounts for dispersion interaction properly, gives better results than the B3LYP and B3LYP-D2 methods.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact:The ωB97X-D method, which accounts for dispersion interaction properly, gives better results than the B3LYP and B3LYP-D2 methods.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:NSAIDs · beta blockers · nucleobase

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.

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Cite This Article

ÖZTÜRK, I., KINAL, A., TAMM, T. (2020). Computational study on anti-inflammatory and anti-hypertensive drug molecules interaction with base pairs. Bulletin of Biotechnology, Cilt: 1 - Sayı: 2, 34–38. https://ajindex.com/articles/745609

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