Synthesis, spectroscopic, and computational studies on molecular charge-transfer complex of 2-((2-hydroxybenzylidene) amino)-2-(hydroxymethyl) propane-1, 3-diol with chloranilic acid: Potential antiviral activity simulation of CT-complex against SARS-CoV-2

Synthesis, Solvatochromic Studies, DFT Calculations, Characterization, and In Silico Molecular Docking Studies of Azo Dyes of 3‐Methyl‐1‐phenyl‐1H‐pyrazol‐5‐amine

“…MEP analysis is an excellent method, which distributes the electrostatic potential on the surface of the molecules. It is highly dependent on the electron density, dipole moment, electronegativity, and reactive sites of the molecules [44,45] . MEP analysis is a very useful tool for predicting the nucleophilic and electrophilic attacking sites in the azo molecules [46] .…”

“…It is highly dependent on the electron density, dipole moment, electronegativity, and reactive sites of the molecules. [44,45] MEP analysis is a very useful tool for predicting the nucleophilic and electrophilic attacking sites in the azo molecules. [46] The molecular electrostatic potential of the synthesized azo compounds (A 1 -A 4 ) was studied by using the B3LYP method with a 6-311 + + G (d, p) basis set in the DFT.…”

Increasing the Efficacy of Seproxetine as an Antidepressant Using Charge–Transfer Complexes

“…Ionic association, particularly hydrogen bonding, and other weaker forces such as charge–transfer forces, or a combination of many of these forces, can produce what is termed “receptor-drug complexing”. The capacity of drugs and related compounds to form charge–transfer complexes with well-defined electron acceptors or electron donors, primarily in non-aqueous circumstances, is used as a primary criterion for determining whether charge–transfer forces are manipulated in any way [ 46 , 47 , 48 , 49 ].…”

“…In biological and bioelectrochemical energy transfer processes, electron acceptor complexes (EDA) are a common occurrence [ 42 ]. The development of highly colored charge–transfer complexes is often related to molecular interactions between electron donors and acceptors, which absorb light in the visible area [ 48 ].…”

“…The most commonly used procedures for assessing various drugs and sophisticated charge transfer investigations include UV direct spectrophotometry [ 47 ], colorimetry [ 48 ], and HPLC [ 49 ]. EDA compounds, as previously reported, have good nonlinear optical properties and electrical conductivity [ 54 ].…”