In this review, we present a summary of how computer modeling has been used in the development of covalent-modifier drugs. Covalent-modifier drugs bind by forming a chemical bond with their target. This covalent binding can improve the selectivity of the drug for a target with complementary reactivity and result in increased binding affinities due to the strength of the covalent bond formed. In...

density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...

the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

National Centre of Competence in Research (MSE), Switzerland; Web: http://www.nccr-m Department of Organic Chemistry, Universit [email protected]; Web: http://www.u 22 379 5123; Tel: +41 22 379 6523 Department of Chemistry, University of Zur † Electronic supplementary information ( results for all reported experiments. See D ‡ Present address: Department of Chemis China. Cite this: Chem. S...

The author has found recently that the lengths of chemical bonds are sums of the covalent and or ionic radii of the relevant atoms constituting the bonds, whether they are completely or partially covalent or ionic. This finding has been tested here for the skeletal bond lengths in the molecular constituents of nucleic acids, adenine, thymine, guanine, cytosine, uracil, ribose, deoxyribose and p...

IR photodissociation (IRPD) spectra of [(N2O)nH2O] with n = 2–7 are measured in the 1100–3800 cm region. In parallel, the geometry optimization and the vibrational analysis are carried out at the B3LYP/6-311++G(d,p) level of theory. In the OH stretching (2400–3800 cm) region, the IRPD spectrum of the [(N2O)2H2O] ion shows a sharp band at 3452 cm and a broad one at around 2700 cm, which are assi...

Bromoacetazolamide effects rather quickly a partial, and more slowly an almost complete, irreversible inactivation of bovine carbonic anhydrase B (EC 4.2.1.1). Under identical conditions, the enzyme is not inactivated by bromoacetic acid or iodoacetamide, nor does it react significantly with these compounds. The zinc-free enzyme does not undergo irreversible binding with W-bromoacetazolamide an...

Photoaffinity labeling enables the direct probing of a target protein through a covalent bond between a ligand and its binding protein. We used carbene-generating phenyldiazirine as a photophore because practical examinations had shown that the phenyldiazirine functioned as the powerful barb on the hook. This review describes improvements of synthetic strategies of the photoaffinity ligands bea...

The monofunctional platinum complex cis-[Pt(NH3)2Cl(Am)](+), also known as phenanthriplatin, where Am is the N-heterocyclic base phenanthridine, has promising anticancer activity. Unlike bifunctional compounds such as cisplatin, phenanthriplatin can form only one covalent bond to DNA. Another distinguishing feature is that phenanthriplatin is chiral. Rotation about the Pt-N bond of the phenanth...

We have performed ab initio molecular dynamics simulations to study the nature of the synchronous double proton transfer in formic acid dimer. In order to understand the evolution of the bonding during the double proton transfer, we have used the electron localization function and the molecular orbital isosurfaces. During the dynamics of the double proton transfer in formic acid dimer the two f...