Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

Indexación: ScopusCocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico tests, 30 molecules obtained from cocoa were evaluated. Using molecular docking and quantum mechanics calculations, the chemical properties and binding efficiency of each ligand was evaluated, which allowed the selection of 5 compounds of this series. The ability of amentoflavone, isorhoifolin, nicotiflorin, naringin and rutin to bind to the main viral protease was studied by means of free energy calculations and structural analysis performed from molecular dynamics simulations of the enzyme/inhibitor complex. Isorhoifolin and rutin stand out, presenting a more negative binding ΔG than the reference inhibitor N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N~1~-((1R,2Z)−4-(benzyloxy)−4-oxo-1-{[(3R)−2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide (N3). These results are consistent with high affinities of these molecules for the major SARS-CoV-2. The results presented in this paper are a solid starting point for future in vitro and in vivo experiments aiming to validate these molecules and /or test similar substances as inhibitors of SARS-CoV-2 protease. © 2021 The Author

Computational investigations of some molecular properties, their perturbation by external electric fields, and their use in quantitative structure-to-activity relationships

217 leaves : ill. (chiefly col.) ; 29 cm.Includes abstract and appendix.Includes bibliographical references.This thesis consists of three quantum chemical investigations. The first investigates the changes in the chemical bond in strong electric fields, a necessary first step for understanding the behaviour of a substrates or drugs in enzyme active sites where such fields are ubiquitous. The second study traces the atomic origins of the sharp peaks in the dipole moment near the transition states of chemical laser reactions. The Quantum Theory of Atoms in Molecules is used to decompose the dipole moment surfaces into atomic contributions. Since these peaks can be exploited in the laser control, this knowledge adds another layer of control on tuneable reactions through the choice of reactants maximizing the laser-molecule interaction. The last study outlines a quantitative structure-to-activity study relating the observed anti-carcinogenic and anti-inflammatory activities of 150 molecules to calculated electronic properties, reducing the cost, time, and effort in the design of anticancer and anti-inflammatory drugs

Fundamental Bonding Concepts of Inorganic Chemistry Revisited

The bonding situation in a variety of systems from inorganic chemistry is analyzed by application of a variety of bond analysis methods from real space, orbital space und energy space - a complementary bonding analysis. Fundamental bonding concepts such as bond polarization, resonance, hyperconjugative interactions and hypervalency are analyzed by this approach. It is shown that a complementary bonding analysis is a powerful tool to tackle complex bonding situations. The analysis is based on theoretically obtained wavefunctions and on the novel approach of X-ray wavefunction refinement

General Catalog 2007-2009

Contains course descriptions, University college calendar, and college administrationhttps://digitalcommons.usu.edu/universitycatalogs/1127/thumbnail.jp