Effect of Amino, Chloro, and Methyl Functional Groups on 4-(4-Hydroxyphenyl) Piperazine by Density Functional Theory and Molecular Docking Studies

Abstract

By using density functional theory (DFT), the FT-Raman, FT-IR, and UV–visible spectra of 1-amino-4-(4-hydroxyphenyl) piperazine (1AM4HPP), 1-chloro-4-(4-hydroxyphenyl) piperazine (1CL4HPP), and 1-methyl-4-(4-hydroxyphenyl) piperazine (1ME4HPP) are carried out. The comparative donor and acceptor interactions are studied for all title compounds using the NBO method. The charge transfer, chemical parameters, and biological activities are examined by highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy results. By density functional theory NLO properties of 1AM4HPP, 1CL4HPP, and 1ME4HPP are studied. The qualitative information of the molecules is carried out using molecular electrostatic potential (MEP) studies. The thermodynamic properties like entropy (S), enthalpy (H), and heat capacity (Cp) are estimated at various temperatures. For each compound, molecular docking is carried out with suitable proteins.

Keywords:

• DFT
• FT-IR
• NLO
• NBO
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the author(s).

Author contributions

R. Rajesh: methodology, investigation, and validation. N.R. Sheela: writing – original draft, review, and editing. S. Muthu: methodology, software, drafting, and writing.