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This paper addresses the electronic states and physicochemical properties of non-steroidal anti-inflammatory drug (NSAID) namely: Ibuprofen, Ketoprofen and Flufenamic acid. The molecular structures are quantum chemically treated and geometrically optimised using density functional theory (DFT). The computed geometrical parameters are compared with the experimental data. The Mulliken charge analysis is accomplished to understand the partial charge distribution in molecules. The molecular electrostatic potential analysis has been used to identify the appropriate location for an electrophilic and nucleophilic attacking site. Frontier molecular orbitals of the molecules are estimated and analysed. The HOMO-LUMO energy gaps have been used to estimate the different global reactivity descriptors of the selected molecules under investigation. The FT-IR spectra of molecules are recorded experimentally and are computed using DFT. The potential energy distribution (PED) assignment for the computed vibrations is carried out. The NBO analysis has been used to find the most intensive interaction in molecules based on the Fock-matrix sta3bilization energy. The NLO parameters have been computed for molecules to check their suitability towards NLO based applications. The UV-absorption spectra and ADME parameters for titled molecules are also simulated.

In the current study, the synthesis of tetra-4-(2-methoxyphenoxy) carboxamide cobalt(II) amide-bridged phthalocyanine (CoTMePhCAPc) is described, as well as its characterization by Fourier transform infrared (FT-IR), UV-visible, and mass spectroscopy; powder X-ray diffraction (PXRD); thermogravimetric analysis (TGA); scanning electron microscopy (SEM); and electrochemistry. Sensing of nitrite (NO 2 - ) and hydrogen peroxide (H 2 O 2 ) simultaneously was done on CoTMePhCAPc with the composite multiwalled carbon nanotube (MWCNT)-modified glassy carbon electrode (CoTMePhCAPc/MWCNT/GCE) in the range of linear absorption (NO 2 - and H 2 O 2 : CV 50-750, differential pulse voltammetry (DPV) 50-750, CA 50-500 nmol L -1 ), lower detection limit (NO 2 - and H 2 O 2 : CV 10.5 and 12.5, DPV 10.5 and 11.2, CA 6.0 and 5.5 nmol L -1 ), and sensitivity (NO 2 - and H 2 O 2 : CV 0.379 and 0.529, DPV 0.043 and 0.049, CA 0.033 and 0.040 μA nM -1 cm -2 ). The composite electrode exhibits improved electrocatalytic behavior compared to modified electrodes for nitrite and H 2 O 2 . The CoTMePhCAPc/MWCNT/GCE sensor displays good selectivity even in the presence of an excess of interfering metal ions and biomolecules at the applied potentials of +400 mV (nitrite) and -400 mV (H 2 O 2 ). Moreover, the fabricated sensor was studied with various phosphate-buffered saline (PBS) (pH 5-9) electrolyte solutions. The unknown H 2 O 2 concentration in blood samples and apple juice and nitrite concentration in drinking water and butter leaf lettuce were all measured using the usual addition method. Docking analysis clearly indicates that the ligand shows excellent inhibition activity toward the three subjected protein molecules.