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

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 orbitals (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.

DFT Calculations, Molecular Docking, and Pharmacological Properties Investigation for 5-Benzoxazolecarboxylic Acid as a Target Anti-Cancer Agent

“…The conformer structure analysis was performed using MMFF theory by Spartan software [22]. Using the Gaussian 09 and GaussView 5.0 package programs, geometric optimization and electronic properties were calculated at the DFT/B3LYP/6-311++G(d,p) level of theory [23][24][25]. The Multiwfn program was used for ELF and LOL analyses [26].…”

“…Therefore, soft molecules tend to react more chemically than hard ones [32]. The energy values of the HOMO-LUMO orbital energies and other quantum chemical properties [33] [23,34,35].…”