Investigation of crystal structures, spectral (FT-IR and NMR) analysis, DFT, and molecular docking studies of novel piperazine derivatives as antineurotic drugs

In this article, the psychopharmacological potential of piperazine derivatives as an antineurotic agent was presented. Crystal and molecular structure of newly synthesized hybrid piperazine derivatives; (C12H20N2)(ClO4).2H2O = (PIP1) and (C11 H18N20)(ClO4)2.nH2O = (PIP2) were characterized using FT-IR, X-ray crystallographic data and solid-state NMR spectroscopy. First principles computations were performed on the synthesized structures to comprehend their molecular electronic properties at the DFT/B3LYP/6- 311 ++G(d,p) level of theory. Investigations of the Hirshfeld surfaces of (PIP1) and (PIP2) disclose that N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds between the organic and inorganic parts, constitute the principal contributors to the intermolecular stabilization within the crystal packing. The results from the com-putational investigation showed that the conformation of (PIP1) and (PIP2) are in correlation with the experimental results. Furthermore, molecular properties disclosed that (PIP1) is more stable compared to (PIP2) due to its high energy gap value. Also, the Fukui function, Mulliken charges, and electrostatic po-tential iso-surface maps, explicitly disclosed the various susceptible regions that could bind with the GIRK channel. Molecular docking result displayed that (PIP1) and (PIP2) significantly binds with the active sites of the neurotic enzymes and thus, can be considered potential psychopharmacological and antineurotic agents. (c) 2023 Elsevier B.V. All rights reserved.