Synthesis, density functional theory study, molecular dynamics simulation and anti-corrosion performance of two benzidine Schiff bases

A Review on the Antimicrobial Activity of Schiff Bases: Data Collection and Recent Studies

“…SBs can also be used as corrosion inhibitors for different metal–electrolyte systems, since they adsorb and form a corrosion-mitigating surface film through their electron-rich centers, including the imine moiety. In fact, this moiety can offer strong bonding with metallic ions because of its π-acceptor properties [ 4 , 5 , 6 ]. Moreover, several studies addressed the tribological activities of SBs and their role as biolubricant additives [ 7 , 8 , 9 , 10 ].…”

Computer simulation and prediction of coordination capture of Pb2+ and Hg2+ by the Salophen

“…Currently, computational chemistry has been widely used in such fields as chemical reaction mechanism research, material design and drug development [16] . At the same time, with the rapid development of computational chemistry software and hardware, computational chemistry methods and technologies are constantly being updated and improved, such as density functional theory and molecular dynamics simulation [17,18] . The development of computational chemistry provides new ideas and tools for chemical research and also more possibilities for future chemical development [14] .…”

“…The advantage of DFT is that it does not require the introduction of complex wave functions, which greatly reduces the computational cost and complexity [19] . DFT can be used to calculate molecular structures, reaction mechanisms, electronic structures, spectra and many other aspects, so it has a wide range of applications in materials science, biochemistry and environmental science [17,18] . In recent years, the development of DFT has mainly focused on the following areas: first, the improvement of computational accuracy, including the improvement of basis sets and the development of exchange-correlation functionals; second, the improvement of computational efficiency, including parallel computing and GPU acceleration; finally, the combination of DFT with other theoretical methods, such as the combination of DFT with molecular dynamics simulation [18,19].…”

“…DFT can be used to calculate molecular structures, reaction mechanisms, electronic structures, spectra and many other aspects, so it has a wide range of applications in materials science, biochemistry and environmental science [17,18] . In recent years, the development of DFT has mainly focused on the following areas: first, the improvement of computational accuracy, including the improvement of basis sets and the development of exchange-correlation functionals; second, the improvement of computational efficiency, including parallel computing and GPU acceleration; finally, the combination of DFT with other theoretical methods, such as the combination of DFT with molecular dynamics simulation [18,19]. In the future, the development of DFT will focus more on multi-scale computation and high-throughput computation to meet the computational needs of material design, catalyst design and other fields.…”

Synthesis, characterization, and biological evaluation of some novel Schiff bases as potential metabolic enzyme inhibitors

“…Schiff bases, namely, imines, are one class of the widely utilized organic compounds and have a wide variety of applications in many fields, including, analytical, organic, bioorganic, and medicinal chemistry. [32][33][34][35] These compounds have recently gained very high importance in the medical and pharmaceutical fields due to their wide range of biological activities, including anti-Alzheimer, anticancer, and antioxidant activities. [36,37] Thus, their derivatives have continuously been used to design and discover new bioactive molecules.…”