Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes

“…The insights provided by TDDFT calculations will improve Raman spectral interpretation on natural samples by identifying modes and their sensitivity to the molecular environment. Future efforts to analyze these pollen spectra will include TDDFT calculations of quercetin glycosides and comparisons to quercitrin and rutin. , …”

Design, synthesis, and inhibitory activity of hydroquinone ester derivatives against mushroom tyrosinase

“…This suggests that as small molecule compounds penetrate deeper into the active pocket and interact with surrounding amino acid residues, these residues undergo conformational changes, causing the protein structure to relax and the R g to increase. 26…”

“…This suggests that as small molecule compounds penetrate deeper into the active pocket and interact with surrounding amino acid residues, these residues undergo conformational changes, causing the protein structure to relax and the R g to increase. 26 The Solvent Accessible Surface Area (SASA) reects the area of the surface of protein receptor surface in contact with solvent molecules and can characterize its hydrophobicity. As shown in Fig.…”

Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling

“…Drug-likeness refers to the set of physicochemical and structural properties that a molecule must possess to have the potential to become a drug by measuring the bioavailability of the molecule [ [49] , [50] , [51] ]. Some of the factors that are commonly considered when evaluating the drug-likeness of a molecule include its molecular weight, lipophilicity, hydrogen bond donors, hydrogen bond acceptors, TPSA, solubility, and bioavailability scores.…”