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

Authors : Sibel ÇELİK

Pages : 931-941

Doi:10.16984/saufenbilder.1126853

View : 95 | Download : 12

Publication Date : 2022-10-20

Article Type : Research Paper

Abstract :This study reports 1-insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(FMO); analyses, density of state insert ignore into journalissuearticles values(DOS);, molecular electrostatic potential insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(AChE); active site of the pFPP. The docking predicts the possibility of a potential drug to improve Alzheimer`s disease insert ignore into journalissuearticles values(AD); treatment.
Keywords : 1 4 Fluorophenyl, Piperazine, DFT, ADME, ELF, LOL, Molecular Docking

ORIGINAL ARTICLE URL