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[Display omitted] • Experimental FT-IR, FT-Raman spectral characterizations of CPE are in good agreement with the theoretical vibrational assignments. • Electronic properties were evaluated for the different solvents. • Reactivity analysis-MEP map, and localized molecular orbital (NHO, NLMO, NBO) analyses were estimated. • Topology analyses viz., ELF, LOL, and RDG were estimated. • TD-DFT /MO62X in solvent phases (acetone, water, and DMSO) were discussed with the experimental value. • Molecular Docking was performed for the HNMT inhibitor protein targets for the fungal and bacterial ailments accomplished lesser binding energy interactions. The phenyl-substituted piperazine derivative molecule was taken into consideration in the current investigation of the organic drug molecule (±)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl] piperazin-1-yl} ethoxy) ethanol (CPE), evaluating the spectral characterization using both simulated and recorded FT-IR, FT-Raman, and UV spectral studies. The theoretical computations have been conducted using DFT/B3LYP/6–311++G(d,p)as a basis set. The stable optimized structure was attained by selecting suitable dihedral angles using PES analysis and molecular geometrical parameters were obtained and matched with the available literature data. The vibrational assignments along with the PED contributions were obtained and matched with the recorded values. The electronic properties were analyzed for the various solvents and found that acetone possesses a lesser band energy gap of 5.3637 eV implies the stability of the header composite. Further, the UV–Vis spectra for the various solvents and corresponding parameters were obtained along with excitation analysis with electron-hole isosurface contributions. The maximum absorption wavelength of the CPE obtained in the liquid phase and the recorded wavelength compared with the simulated data. Intermolecular reliability of the molecule emanating from hyperconjugative interactions of charge delocalization by NBO analysis. The accomplishment of nucleophilic and electrophilic regions of the solvents such as acetone, water, and DMSO was implemented using Molecular Electrostatic Potential (MEP) for the molecule. Electron localization function (ELF) Localized orbital locator (LOL) and Reduced density Gradient (RDG) were attained using the above-mentioned basis set for the topological behavior of the title molecule. According to molecular docking studies, the amino acid residues present at the active site region of the ligand (CPE) are particularly suited to Histamine N-methyltransferase (HNMT) with suitable targets (PDB: 2AOT,1JQD, and 2AOU) and the minimum binding energy for the receptor target is 2AOU is −6.90 kcal/mol respectively. [ABSTRACT FROM AUTHOR]

[Display omitted] • Experimental FT-IR, FT-Raman spectral characterizations of CPE are in good agreement with the theoretical vibrational assignments. • Electronic properties were evaluated for the different solvents. • Reactivity analysis-MEP map, and localized molecular orbital (NHO, NLMO, NBO) analyses were estimated. • Topology analyses viz., ELF, LOL, and RDG were estimated. • TD-DFT /MO62X in solvent phases (acetone, water, and DMSO) were discussed with the experimental value. • Molecular Docking was performed for the HNMT inhibitor protein targets for the fungal and bacterial ailments accomplished lesser binding energy interactions. The phenyl-substituted piperazine derivative molecule was taken into consideration in the current investigation of the organic drug molecule (±)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl] piperazin-1-yl} ethoxy) ethanol (CPE), evaluating the spectral characterization using both simulated and recorded FT-IR, FT-Raman, and UV spectral studies. The theoretical computations have been conducted using DFT/B3LYP/6–311++G(d,p)as a basis set. The stable optimized structure was attained by selecting suitable dihedral angles using PES analysis and molecular geometrical parameters were obtained and matched with the available literature data. The vibrational assignments along with the PED contributions were obtained and matched with the recorded values. The electronic properties were analyzed for the various solvents and found that acetone possesses a lesser band energy gap of 5.3637 eV implies the stability of the header composite. Further, the UV–Vis spectra for the various solvents and corresponding parameters were obtained along with excitation analysis with electron-hole isosurface contributions. The maximum absorption wavelength of the CPE obtained in the liquid phase and the recorded wavelength compared with the simulated data. Intermolecular reliability of the molecule emanating from hyperconjugative interactions of charge delocalization by NBO analysis. The accomplishment of nucleophilic and electrophilic regions of the solvents such as acetone, water, and DMSO was implemented using Molecular Electrostatic Potential (MEP) for the molecule. Electron localization function (ELF) Localized orbital locator (LOL) and Reduced density Gradient (RDG) were attained using the above-mentioned basis set for the topological behavior of the title molecule. According to molecular docking studies, the amino acid residues present at the active site region of the ligand (CPE) are particularly suited to Histamine N-methyltransferase (HNMT) with suitable targets (PDB: 2AOT,1JQD, and 2AOU) and the minimum binding energy for the receptor target is 2AOU is −6.90 kcal/mol respectively. [ABSTRACT FROM AUTHOR]

• Synthesized, experimental and theoretical characterizations of 4CNB were performed. • FMO's, electronic properties, MEP map for different solvents elucidated. • NBO, Fukui function, Topology analyses (ELF, LOL) were estimated. • In silico analysis with different protein targets were examined. Being of the benzohyrazide derivatives, the molecule in consideration is quite significant in the pharmaceutical industry. In the present article, a novel compound has been synthesized and compared between the theoretical and experimental characterization such as FT-IR, UV–Vis and NMR techniques were employed. The quantum simulation studies (DFT) have been discussed for a higher basis set as B3LYP/6–311++G(d,p). Molecular vibrational assignments, chemical and electronic characteristics of 4-chloro-N -(2,6-dichlorobenzylidene) benzohydrazide (4CNB) were performed. The potential energy surface, geometrical optimization, wave numbers, and electronic structure stability were calculated by density function theory (DFT) through a higher basis set. The spectral characterizations of the molecule have been correlated with the observed spectrum. The chemical property of frontier orbital theory (FMO's) and electron-hole excitation analysis (D-index, Δr index,t index and excited states) for the different solvents such as DMSO, Chloroform, water and methanol were analysed. The DOS and orbital overlap functions were investigated. The stability of the structure, electrophilic and nucleophilic attacks for the different solvents, intra molecular analysis through NBO, molecular electrostatic potential (MEP) and local descriptors such as Fukui function (f+, f-, f0), topological analyses were performed and discussed. Molecular docking studies were performed by Auto-dock software to establish the information about the interactions between the antifungal and antibacterial inhibitor and lest binding energy is observed for Candida glabrata (−7.50 kcal/mol) protein. [ABSTRACT FROM AUTHOR]