Sono-oxidative desulfurization of fuels using heterogeneous and homogeneous catalysts: A comprehensive review.

Recently, environmental pollution has increased significantly due to petroleum-based fuels widely used in vehicles. This environmental pollution is mainly due to the acidic SO gas generated by the combustion of fuels and emitted into the atmosphere. SO gas causes not only acid rain but also corrosion of metal parts of engines in vehicles.

Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster.

Density functional theory calculations were performed with DFT method using both b3lyp/6-311++G(d,p) and wb97xd/6-311++G(d,p) levels of theory to predict the molecular geometry, to evaluate the molecular electrostatic potential and frontier molecular orbitals of synthesized a new compound: caprolactam-glysine cluster (CL-Gly). Molecular docking study of the CL-Gly was carried out to clarify the interaction and the probable binding modes, between the title compound and DNA. The antibacterial activities of CL-Gly cluster against Gram-positive and Gram-negative bacteria was determined.

Synthesis, molecular docking and ADMET study of ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes.

A new ionic liquid was synthesized by the reaction of caprolactam with salicylic acid (CL-SA) and characterized by analysis of spectroscopic and DSC data. The optimized geometry and the electrostatic potential map of CL-SA were calculated with DFT method using the wb97xd/6-31++G(d,p) level of theory. Molecular docking study of the CL-SA was carried out to clarify the probable binding modes between the title compound and DNA and COX-2 and TOPII enzymes.

Molecular modelling and vibrational investigations of ammonium-based ionic liquid (CLTOAB).

CLTOAB is an ammonium-based ionic liquid composed of ε-Caprolactam (CL) CHNO and tetraoctylammonium bromide (TOAB) (CHBrN). In this study, experimental IR and Raman spectra of CLTOAB ionic liquid together with the computational results of the compound have been reported. The optimized geometry, vibrational frequencies, IR intensities and Raman activities of the CLTOAB were calculated using the wb97xd and B3LYP density functional methods combined with the 6-31G(d,p) basis set using Gaussian 03 program.