X-ray diffraction, structural analysis, quantum reactivity studies, molecular interactions, spectroscopic insights and antiepileptic activities of [Cu(C7N4H8O2)2(NO3)(H2O)2]NO3 hybrid material by molecular docking

Abstract

Epilepsy is a neurological disorder which is attributed to unprovoked recurrent seizures. It is a dangerous disease that affects men, women and children of all ages. This present investigation aims to uncover new opportunities for designing potential drugs for epilepsy treatment. To achieve this goal, the synthesized [Cu(C7N4H8O2)2(NO3)(H2O)2]NO3, [Cu(Tphyl)2(H2O)2(NO3)]NO3, with Tphyl = Theophylline, material was experimentally and theoretically employed within the framework of density functional theory (DFT) computation. The Hirshfeld surface analysis, combined with the fingerprint plot, is widely employed to understand the interactions within the crystal packing of the [Cu(Tphyl)2(H2O)2(NO3)]NO3 complex. The analysis unveils the presence of intermolecular hydrogen bonds (O-H...O) and intramolecular hydrogen bonds (C-H...O and C-H...N) in the crystal packing arrangements. While the fingerprint plots reveal various types of interactions and their relative prevalence within the complex, butclearly show that O...H 25.2%, H...O 22.2%, and H...H 20.8% interactions are the predominant forces within the complex. The molecular docking result reveal five conventional hydrogen bonds with best binding pose of -4.1 kcal/mol and -4.8 kcal/mol for 5y30 and 5y2z proteins when docked with [Cu(Tphyl)2(H2O)2(NO3)]NO3 ligand. Therefore, we can conclude that if the [Cu(Tphyl)2(H2O)2(NO3)]NO3 ligand is employed as an antiepileptic drug, it would likely be more effective than the conventional drug. Hence, [Cu(Tphyl)2(H2O)2(NO3)]NO3–5y2z and [Cu(Tphyl)2(H2O)2(NO3)]NO3–5y31 are recommended as potential therapeutic candidates for antiepileptic treatment.