Synthesis, spectroscopic characterization, biological activity, DFT and molecular docking study of novel 4-hydroxycoumarine derivatives and corresponding palladium(II) complexes

Synthesis, structural characterization, biological activity and molecular docking study of 4,7-dihydroxycoumarin modified by aminophenol derivatives

“…All calculations were performed by employing the Gaussian09 program package and B3LYP-D3BJ functional in conjunction with 6-311++G(d,p) basis set (with polarization and diffuse functions included) [26,27]. In previous studies, it has been shown that the B3LYP-D3BJ method reproduces experimental geometrical parameters well [28,29]. The vibrational spectra were analyzed by the Potential Energy Distribution (PED) analysis [30] and FCART version 7.0 software [31].…”

Inhibitory activity of quercetin, its metabolite, and standard antiviral drugs towards enzymes essential for SARS-CoV-2: the role of acid–base equilibria

“…where R is the gas constant (R ¼ 1.99 cal mol À1 K À1 ), T is the room temperature (298.15 K), K i is the constant of inhibition. 40,41 3. Results and discussion…”

“…The terms bifurcated and trifurcated are commonly used to describe these arrangements. 41,45 The hydrogen atoms of the mentioned functional groups represent donor atoms that interact with different amino acids, while the partially charged heteroatoms N and O represent hydrogen atom acceptors.…”

Several coumarin derivatives and their Pd(ii) complexes as potential inhibitors of the main protease of SARS-CoV-2, anin silicoapproach

“…-chlorophenyl)amino)ethylidene)-chroman-2,4-dione)), 33 and their palladium(II) complexes, C1 (bis 33 and C3 (bis(3-(1-((4chlorophenyl)amino)ethylidene)-chroman-2,4-dione) palladium(II) complex) 33 (Fig. 1) towards SARS-CoV-2 main protease is compared to that of antiviral agents of chloroquine and cinanserin, using molecular docking and molecular dynamics (MD) simulations with special emphasis on possible interactions.…”