Benzimidazole derivatives, especially 2-phenylbenzimidazole with various substituents on the C-5, C-2 and C-6 positions, are so important in pharmaceutical chemistry. Multiple linear regression was applied to predict activity of 27 novel derivatives as anticancer agents. At first, we made an effort create a QSAR model for selected series density functional theory molecular docking descriptors. ...

Nucleophilic addition of amines to 3-[(dan)boryl]benzynes (dan = 1,8-diaminonaphthalene) generated by a fluoride ion proceeded with high ortho-selectivity to give 2-borylaniline derivatives, under conditions that are tolerant to various functional groups. The (dan)boryl group of the adduct was hydrolyzed into a boronic acid under acidic conditions, which could further serve for various C-C, C-O...

abstractl density functional theory (dft) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the nmr shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. results represented that the relative stability and the nmr shielding tensors are dependent on the resonance interactions and chemical envir...

13C NMR spectroscopic investigations were conducted for various amino acid derivatives and peptides. It was observed that chemical shifts of the carbonyl carbons are correlated with solvent polarities, but extent depends on structures. The size functional groups inter- intra-molecular hydrogen bonding appear to be major contributors this tendency.

Quantum chemical calculations at the B3LYP/6-31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and structurally related derivatives using energy (E), ionization potential (IP), bond dissociation energy (BDE), and stabilization energies (ΔE(iso)). Spin density calculations were also performed for the proposed antiox...

Graphene derivatives are an emerging and important class of promising materials because they can bear a wide variety functional groups, rendering them suitable for plethora applications, ranging from energy storage to sensorics. Further functionalisation these requires thorough understanding their reactivity at the molecular level organic groups close effectively infinite surface, which may aff...

Abstract: In this work, consistent estimators and simultaneous confidence bands for the derivatives of mean functions are proposed when curves are repeatedly recorded for each subject. The within-curve correlation of trajectories has been considered while the proposed novel confidence bands still enjoys semiparametric efficiency. The proposed methods lead to a straightforward extension of the t...