Intramolecular hydrogen bonds (IHBs) play a central role in the molecular structure, chemical reactivity and interactions of biologically active molecules. Here, we study the IHBs of seven related o-carbonyl hydroquinones and one structurally-related aromatic lactone, some of which have shown anticancer and antioxidant activity. Experimental NMR data were correlated with theoretical calculation...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

The technetium-99m complex of the L,L-ethylenedicysteine diethylester (EC), of the brain imaging agent, was reported as a good choice for replacement of the renal nuclear medicines like OIH radiopharmaceutical. This present research work studies the structural, electronic and spectral properties of the EC compound and its complex with technetium-99m radionuclide from theoretical insight. All co...

A natural bonding orbital (NBO) analysis of phosphate bonding and connection to experimental phosphotransfer potential is presented. Density functional calculations with the 6-311++G(d,p) basis set carried out on 10 model phosphoryl compounds verify that the wide variability of experimental standard free energies of hydrolysis (a phosphotransfer potential benchmark) is correlated with the insta...

The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameter...

Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the blood vessels in your nose and sinuses leads to drainage of these areas and a decrease in congestion. Oxymetazoline is an adrenomimetic that nonselectively agonizes α1...

A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an ...

having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. it is important to release drugs in cell without damaging healthy cells of tissues under study. researchers have shown the fact that nanotubes can perform this function perfectly. to this objective, in the present study the interactions between four anti-cancer dr...