Structural study, Oxytetracycline electrochemical sensing property and molecular docking analysis of a novel synthesized non-centrosymmetric hybrid compound, [formula omitted

Abstract

A novel non centrosymmetric organic–inorganic hybrid material bis(3-nitrotyrosine) bis(nitrate) (C9H11N2O5)2(NO3)2 denoted 3-NITY-Nitrate has been prepared at room temperature. The crystallographic study shows that the title compound crystallizes in the monoclinic system with P21 space group. Its unit cell dimensions are a = 13.8275 (10) Å, b = 5.7666 (4) Å, c = 15.5280 (12) Å, with V = 1211.11 (18) Å3 and Z = 4. The structure refined to a reliability R factor of 5.42 %. In the present investigation, the stability of crystal was assured by a network of N−H⋯O, O−H⋯O and C−H⋯O hydrogen bonds and through π⋯π and N−O⋯π interactions. The vibrational absorption bands were recorded by IR spectroscopy and have been identified in relation to the crystal structure of a made-up (C9H11N2O5)2(NO3)2 sample. The optical properties of the crystal were studied using UV–visible absorption and photoluminescence spectroscopy. A sensitive electrochemical sensor 3-NITY-Nitrate /GCE membrane was elaborated to detect Oxytetracycline in aqueous solutions. Oxytetracycline electrochemical behavior on the bare GCE and modified 3-NITY-Nitrate/GCE electrodes was studied by cyclic voltammetry. Analytical performance of the proposed sensor-based 3-NITY-Nitrate /GCE for OTC detection from 2*10−7 to 15*10−5 M was investigated using DPV. The limit of detection (LOD) was determined and the characteristics of this 3-NITY-Nitrate /GCE electrode such as reversibility, reproducibility and selectivity are discussed. From the molecular docking studies, it was observed that the organic ligand «3-nitrotyrosine» formed the bis(3-nitrotyrosine) bis(nitrate) (C9H11N2O5)2(NO3)2 fit well in the active site of cyclooxygenase-2.