The geometries of one-electron reduced/oxidized species ([TOP]/[VOP]) of vanadyl porphyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]− and [VOP] the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the π-orbital of porphyrin ring. Thus both [VOP]− and [VOP] can be consid...

This work investigates the structural and nonlinear optical properties of a D-A type 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone, MMP in which charge transfer occurs from -SCH3 donor to -COCH3 acceptor group through methylidene backbone; and some of its modeled analogues using quantum chemical calculations with pure BLYP and hybrid B3LYP correlation with high basis se...

We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field parameters for the major species at physiological pH, together with an analysis of properties of interest as extracted from µs-long molecular dynami...

Carbohydrate fatty acid (CFA) esters especially rhamnopyranoside having both the hydrophilic and lipophilic nature showed broader applications including anticancer activities. It was reported that appropriate conformation is needed for better activities conformational distortion reduced antimicrobial functionality. In this context, two different series of benzyl ?-L-rhamnopyranosides, one with ...

Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment fabry disease rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers have been accomplished by usage DFT method. The specific exploration infrared spectra compound underneath look at centered on potential energy distribution (PED). Dipole mo...

This work was performed to investigate structural features of ten models (L1-1L10) pyrrolopyrimidine derivatives in addition evaluating their activity against the cyclooxygenase-2 (COX-2) enzyme target. In this regard, celecoxib (CEL) employed as a reference model for investigated models. Frontier molecular orbitals were evaluated including highest occupied and lowest unoccupied (HOMO LUMO) che...

A physical model of electronic effects in the QSAR of benzene derivatives, together with a regression technique for finding predictive equations, is presented. The model is simple, based on the quantum theoretic description of the benzene molecule, and accounts for the variance in activity of hallucinogenic phenylalkylamines as well as a classical description in terms of electronic (atomic char...

Neutrophil leukocytes protect against a varied and complex array of microbes by providing microbicidal action that is simple, potent, and focused. Neutrophils provide such action via redox reactions that change the frontier orbitals of oxygen (O2) facilitating combustion. The spin conservation rules define the symmetry barrier that prevents direct reaction of diradical O2 with nonradical molecu...

Bonding in the bis(pentalene)dititanium "double-sandwich" species Ti2Pn2 (Pn = C8H6) and its interaction with other fragments have been investigated by density functional calculations and fragment analysis. Ti2Pn2 with C2v symmetry has two metal-metal bonds and a low-lying metal-based empty orbital, all three frontier orbitals having a1 symmetry. The latter may be regarded as being derived by s...

Organic or ‘plastic’ solar cells are attractive for solar photoelectric energy conversion applications where low cost (such as large area), lightweight, and flexible shape are desired. The photoelectric power conversion efficiencies of currently reported organic/polymeric photovoltaic materials are still relatively low (typically less than 10% under AM 1.5 and one Sun intensity), and the three ...