Electrostatic Potential Of Molecules Research Articles

Analysis of NMR Spectral Analysis and Molecular Electronic Potential Maps on L-Arginine Phosphate Crystals for Non-Linear Optical Applications

L-Arginine Phosphate (LAP) is a possible material for applications involving nonlinear optical properties. Slow evaporation was used to generate single LAP crystals with a very high degree of transparency from an aqueous solution. The solubility of the pure and doped LAP crystals was measured at different temperatures in the double-distilled water. Natural bond orbital (NBO) research investigated the molecule's stability and charge delocalization. The HOMO-LUMO energies describe the charge transfer between molecules. The electrostatic potential of molecules has been investigated. The correlation found between crystalline perfection and SHG potency was mentioned.

Exploring the Binding Affinity of Novel Syringic Acid Analogues and Critical Determinants of Selectivity as Potent Proteasome Inhibitors.

Syringic acid, a known plant phenolic compound and its analogues are known to possess high proteasome inhibitory activity. In the current work, we describe synthesis, characterization, DFT, docking of syringic acid (SA) and analogues (SAA1 and SAA2) and biological effects were studied. Syringic acid and its analogues were docked for the first time with the crystal structures of β5 proteasome of diverse eukaryotic organisms. Among all proteasomes, the humanoid proteasome showed the highest degree of docking conformation and low inhibition constant (Ki). SAA2 specifically displayed binding to the N-terminal Thr1 residue in the S1 pocket of Mus musculus β5 proteasome along with threonine, lysine and arginine; conventionally involved major amino acid residues in ligand binding. The geometrical properties (B3LYP/6- 31g (d, p)) and electrostatic potentials of molecules were computed using DFT calculations. A detailed molecular picture of the compounds and its interactions was obtained from NBO analysis. SA-analogues elucidated potent antioxidant activities and good antibacterial activity. In-vitro DNA binding studies revealed that all molecules had strong binding at the major groove of dsDNA. In the view of medical applicability, proteasome inhibition is an important therapeutic strategy for various types of cancers. Therefore, current discoveries may encourage the rational design and development of new chemical entities of syringic acid based chemotherapeutics.

Bromine Atom Interactions in Biologically Active Acrylamide Derivatives

Halogen bond interactions, C–Br···N≡C–, have been found in a crystal structure of an important drug compound WP1066. In order to characterize the nature of these interactions, experimental charge density distribution has been accomplished for a single crystal of WP1066. The energetic study of the halogen bond proved that this is one of the weakest interactions in the crystal structure and in energetic terms is close to the energy of the Br···H hydrogen bond type close contacts. Experimental charge density studies revealed a charge redistribution between molecules connected by halogen and hydrogen bonds enhancing electrostatic interaction energy. Using structural, charge density, and computational studies for WP1066 and two analogs, WP1130 and WP1220, we showed determining factors for the formation of the crystal structure, i.e. the presence of a bulky side chain next to the donor and acceptor of the hydrogen bond resulting in a change in conformation and electrostatic potential of molecules.

Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites

Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites

The Surface Molecular Potential Method for Calculating the Structure–Activity Relationship for Psychotropic Compounds

A mathematical model of psychotropic activity has been built based on calculations of the electrostatic potential of molecules of compounds possessing activity of this type; the conclusion has been drawn that this method has general applicability for solving the “structure–property” problem.

ChemInform Abstract: Electrostatic Potentials of Molecules and Prediction of the Lewis Acid‐ Base Properties of Solvents. Part 1. General Considerations

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

Electrostatic potentials of molecules and prediction of the lewis acid-base properties of solvents, part I. General considerations

Electrostatic potentials in the vicinity of isolated molecules of typical nonaqueous solvents were computed in the MNDO approximation. It was found that the calculated dipole moments are in good agreement with experimental values. However, it turned out that in many cases electrostatic interactions of ions with solvent molecules cannot be described in the frame of ion-dipole interactions. Thus, two computable parameters,UN andUP describing short-range electrostatic interactions of a solvent molecule with a cation or an anion of radiusR were proposed. The dependence ofUN andUP uponR is analyzed in the context of ion-solvent interactions.

A conformational study of the topographical requirements of a phytotropin recognition site on the naphthylphthalamic acid receptor

Phytotropins are a group of chemicals which have the ability to abolish the gravitropic response in plants by inhibiting the polar movement of auxin in the plant. They have other physiological properties such as inhibiting the phototropic response of stems. They bind to the naphthylphthalamic acid receptor and may elicit their physiological responses by this means. Most phytotropins consist of a benzoic acid moiety substituted at the ortho position by a bridging group connected to a second aryl group. Conformational energy calculations were performed on a subset of phytotropins. The calculations yielded a single, low energy conformation common to each molecule and thus identified three dimensional requirements for binding to the receptor. Electrostatic potential calculations, in the vicinity of the benzoic acid moiety, identified recognition and binding requirements for this group. Similar calculations for the second aryl group indicated that some similarity exists between the electrostatic potentials of molecules which bind most tightly to the receptor. The revised binding model was assessed by consideration of a second series of molecules showing phytotropic activity. The model was consistent with the biological activities of these molecules.