Spectroscopic studies and molecular orbital calculations of charge transfer complexation between 3,5-dimethylpyrazole with DDQ in acetonitrile

The Mechanism of Mori Folium and Eucommiae Cortex against Cyclophosphamide-Induced Immunosuppression Integrating Network Pharmacology, Molecular Docking, Molecular Dynamics Simulations, and Experimental Validation

“…ChemBio3D has been widely used for the simulation and analysis of the protein receptor-ligand small molecule complex. It is capable of calculating molecular energy-minimizing configurations, carrying out the structural optimization of model molecules, and simulating analyses to examine the stable structures of molecules [14,15]. The 3D structures of selected receptors were screened and downloaded from the RCSB PDB database (https://www.rcsb.org/) (accessed on 10 November 2022).…”

“…The dehydrodieugenol-HSP90AA1 complex maintained one hydrogen bond for most of the time throughout the MDs, which indicates that Dehydrodieugenol is more stable in binding to HSP90AA1 upon an RMSD analysis. Rg indicated the tightness of the overall structure of the protein [14] and characterized changes in peptide chain relaxation of the protein during the simulation. Figure 6A indicates that the complexes formed by AR bounds to the corresponding three drug active molecules had a more stable radius of gyration, and gradually decreased in the MDs, which suggested that the proteins gradually converge and the complex structures become stable after binding to the small molecules.…”

Study of Charge transfer complexes of chlorothiazide

“…The CT-complexes were given from the reactions of chloranlic acid and picric acid with the Sweeteners Saccharin (Naglah et al, 2015). Interaction of 3, 5dimethylpyrazole with 2, 3-dichloro-5, 6-dicyano-p-benzoquinon were studied (Habeeb et al, 2015). The reaction between iodine and drugs (nortriptyline and imipramine) determined spectrophotometric at various temperatures insolvents as chloroform and dichloromethane (Hasani and Akbari, 2007).…”