Essential amino acids interacting with flavonoids: A theoretical approach

Abstract

ABSTRACT:The interaction of two flavonoid species (resorcinolic and fluoroglucinolic) with the 20 essential amino acids was studied by the multiple minima hypersurface (MMH) procedures, through the AM1 and PM3 semiempirical methods. Remarkable thermodynamic data related to the properties of the molecular association of these compounds were obtained, which will be of great utility for future investigations concerning the interaction of flavonoids with proteins. These results are compared with experimental and classical force field results reported in the available literature, and new evidences and criteria are shown. The hydrophilic amino acids demonstrated high affinity in the interaction with flavonoid molecules; the complexes with lysine are especially extremely stable. An affinity order for the interaction of both flavonoid species with the essential amino acids is suggested. Our theoretical results are compared with experimental evidence on flavonoid interactions with proteins of biomedical interest.

Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions

“…The MMH methodology usually hinges on semiempirical methods [20][21][22][23][24][25][36][37][38] (ΔEASSOC) from now [25]. A Boltzmann distribution is used to calculate the thermally averaged state of the typical macroscopic system at room temperature (298.15 K).…”

Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

“…Multiple Minima Hypersurface (MMH) methodology, which validity for the study of molecular associations and for conformational analysis has been widely demonstrated by some of the co-authors, [30][31][32][33][34][35][36][37][38] was employed for random generation and optimization at semiempirical level of theory of α−α'Py n SiOH (n = 2,3). Most stable structures were DFT-refined for conformational analysis.…”

Multiple minima hypersurfaces studies of aluminosilicate hydration

“…More structures only add redundant structures and rarely a change in the statistically averaged internal energy. It has also been published earlier 16, 19, 26.…”

“…The multiple minima hypersurfaces (MMH) approach estimate association energies of the molecular ground states combining semiempirical QM method and statistical thermodynamics formulae 16, 17. Applications to several objects of this method are being recently published 18–20, including hydration clusters of silicates, drugs, and water 16, 17, 20.…”