Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin

Abstract

New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10−3 M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH2 group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn2+, Co2+, Ni2+, and Cu2+ metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H2O)3(Cl)]·nH2O complexes (where n = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.

Synthesis, Physicochemical Characterization, Biological Assessment, and Molecular Docking Study of Some Metal Complexes of Alloxan and Ninhydrin as Alterdentate Ligands

“…The measurement was done in ethanol of 10 –3 M solution at 25 °C. The Λ m values for Mo and Zr complexes are comparatively low (9.7–19.8 Ω –1 cm 2 mol –1 in the case of alloxan complexes), signifying the non-electrolytic manner of these complexes, Table 2 [ 36 ]. However, the molar conductance is of relatively higher values for Fe, Co, Ni, and Cu complexes (49.5–207 Ω –1 cm 2 mol –1 in the case of ninhydrin complexes), supporting the electrolytic property of these complexes and the existence of SO 4 2− and Cl − ions in the outer sphere, Figs.…”

Novel Insights into Psychosis and Antipsychotic Interventions: From Managing Symptoms to Improving Outcomes

“…Novel studies have found that antipsychotic drugs transfer positive or negative electrical charges to their substrates, donating or accepting electrons. For example, DA, lithium, clozapine, novel phenothiazines, and aripiprazole give away electrons, preserving the gray matter volume, while most other antipsychotics are electron acceptors and associated with brain volume loss [ 115 , 116 , 117 ]. More studies are needed to identify and develop DA-sparing, electron-donor antipsychotics.…”

Geometry optimization and energy parameter calculations using density-functional theory method and molecular docking of anticonvulsant therapeutic metal complexes of gabapentin

“…Gabapentin metal complexes (Figure 1) were prepared and fully characterized as discussed in our previous work [22]. The FTIR spectral data of [Mn(Gpn)(H2O)3( Cl…”

“…The molecular docking of gabapentin-cobalt complex has been investigated and gives better activity rather than Gpn [13]. The Mn(II), Co(II), Ni(II) and Cu(II) metal complexes of gabapentin (Gpn), formulized as [Mn(Gpn)(H2O) 2H2O, and [Ni(Gpn)(H2O)3(Cl)].3H2O complexes, have been already synthesized and full characterized in our previous work [22]. In this paper, the quantum chemistry calculations for Gpn and its metal complexes already synthesized were checked using the material studio software as integral applications for published work.…”