Structural study, Oxytetracycline electrochemical sensing property and molecular docking analysis of a novel synthesized non-centrosymmetric hybrid compound, (C9H11 N2O5)2(NO3)2

A novel non centrosymmetric organic-inorganic hybrid material bis(3-nitrotyrosine) bis(nitrate) (C9H11N2O5)2(N O3)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 P2 1 space group. Its unit cell dimensions are a = 13.8275 (10) A, b = 5.7666 (4) A, c = 15.5280 (12) A, with V = 1211.11 (18) A3 and Z = 4. The structure refined to a reliability R factor of 5.42 %. In the present investigation, the stabil-ity of crystal was assured by a network of N -Hmiddot middot middot O, O -Hmiddot middot middot O and C -Hmiddot middot middot O hydrogen bonds and through pi middot middot middot pi and N - O middot middot middot pi 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(N O3)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 de-tect 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 & drangbrac; formed the bis(3-nitrotyrosine) bis(nitrate) (C9H11N2O5)2(N O3)2 fit well in the active site of cyclooxygenase-2. (c) 2022 Elsevier B.V. All rights reserved.