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Journals / Sakarya University Journal of Science / 2022 / Cilt: 26 Sayı: 5

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Sibel ÇELİK
Pages
931–941
Publication Date
2022-10-20
DOI
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AI Summary & Key Takeaways

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

The docking predicts the possibility of a potential drug to improve Alzheimer's disease (AD) treatment.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:This study reports 1-(4-Fluorophenyl)Piperazine molecule structural and electronic properties calculated at the DFT/B3LYP level.
📊
Key Findings & Data:A potential energy surface scan along the rotational bonds discovered the most stable minimum energy conformer of the title compound.
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Conclusion & Impact:The docking predicts the possibility of a potential drug to improve Alzheimer's disease (AD) treatment.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:1-(4-Fluorophenyl)Piperazine · DFT · ADME

Abstract

This study reports 1-(4-Fluorophenyl)Piperazine molecule structural and electronic properties calculated at the DFT/B3LYP level. A potential energy surface scan along the rotational bonds discovered the most stable minimum energy conformer of the title compound. Frontier molecular orbital (FMO) analyses, density of state (DOS), molecular electrostatic potential (MEP), and global and chemical reactivity descriptors were also used to investigate the reactivity of the pFPP molecule. In addition, ELF and LOL analysis were performed. In silico biological studies such as drug-likeness, ADME, and toxicity properties were also performed. Molecular docking studies are performed to predict the anti-Alzheimer agent enzyme (AChE) active site of the pFPP. The docking predicts the possibility of a potential drug to improve Alzheimer's disease (AD) treatment.

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Cite This Article

ÇELİK, S. (2022). Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. Sakarya University Journal of Science, Cilt: 26 Sayı: 5, 931–941. https://ajindex.com/articles/940548

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