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

Sibel CELİK (Kırşehir Ahi Evran Üniversitesi, Kırşehir, Türkiye)
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
3 2
Yıl: 2022 Cilt: 26 Sayı: 5 Sayfa Aralığı: 1931 - 1941 Metin Dili: İngilizce DOI: 10.16984/saufenbilder.1126853 İndeks Tarihi: 02-11-2022

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

Öz:
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.
Anahtar Kelime: 1-(4-Fluorophenyl)Piperazine DFT ADME ELF LOL Molecular Docking

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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APA CELİK 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. , 1931 - 1941. 10.16984/saufenbilder.1126853
Chicago CELİK Sibel Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. (2022): 1931 - 1941. 10.16984/saufenbilder.1126853
MLA CELİK Sibel Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. , 2022, ss.1931 - 1941. 10.16984/saufenbilder.1126853
AMA CELİK S Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. . 2022; 1931 - 1941. 10.16984/saufenbilder.1126853
Vancouver CELİK S Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. . 2022; 1931 - 1941. 10.16984/saufenbilder.1126853
IEEE CELİK S "Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction." , ss.1931 - 1941, 2022. 10.16984/saufenbilder.1126853
ISNAD CELİK, Sibel. "Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction". (2022), 1931-1941. https://doi.org/10.16984/saufenbilder.1126853
APA CELİK 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 Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 26(5), 1931 - 1941. 10.16984/saufenbilder.1126853
Chicago CELİK Sibel Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26, no.5 (2022): 1931 - 1941. 10.16984/saufenbilder.1126853
MLA CELİK Sibel Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.26, no.5, 2022, ss.1931 - 1941. 10.16984/saufenbilder.1126853
AMA CELİK S Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 26(5): 1931 - 1941. 10.16984/saufenbilder.1126853
Vancouver CELİK S Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 26(5): 1931 - 1941. 10.16984/saufenbilder.1126853
IEEE CELİK S "Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction." Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 26, ss.1931 - 1941, 2022. 10.16984/saufenbilder.1126853
ISNAD CELİK, Sibel. "Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction". Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26/5 (2022), 1931-1941. https://doi.org/10.16984/saufenbilder.1126853
Sayfa Oluşturulma Tarihi
03-05-2024 11:26

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