Influence of noncovalent intramolecular and host-guest interactions on imatinib binding to MoS2 sheets: a PXRD/DFT study

The structural and energetic aspects of bonding interaction between the molecule of antileukemic drug imatinib and the sheet of nanodispersed molybdenum disulfide noted for its excellent photothermal and antimicrobial efficacy...

Mutations in RBD of SARS-CoV-2 Omicron variant result stronger binding to human ACE2 protein

The spreading of SARS-CoV-2 virus resulted the COVID-19 pandemic, which has caused more than 5 millions of death globally. Several major variants of SARS-CoV-2 have emerged and placed challenges in controlling the infections. The recently emerged Omicron variant raised serious concerns about reducing efficacy of antibodies or vaccines, due to its vast mutations. We modelled the complex structure of human ACE2 protein and the receptor binding domain of Omicron variant, then conducted atomistic molecular dynamics simulations to study the binding interactions. The analysis shows that the Omicron variant RBD binds more strongly to the human ACE2 protein than the original strain. The mutation at the ACE2-RBD interface enhanced the tight binding by increasing hydrogen bonding interaction and enlarging buried solvent accessible surface area.

Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the “hydrogen bonding interaction” is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid; to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.

Synthesis of waterborne epoxy resin with diethanolamine-assisted succinimide for improving the strand integrity of polyimide filament

A water-soluble epoxy resin emulsion was synthesized by diethanolamine-assisted succinimide modified epoxy resin (DSEP) and used to reinforce the strand integrity of polyimide filament (PI). FTIR, XPS, and 1H NMR provide an evidence for the succinimide (SI) and diethanolamine (DEA) bonded onto the epoxy resin (EP) structure in the form of C-N-C. The DSEP emulsion shows high storage and dilution stability, with its particle size distribution and PDI of 118∼232 nm and 0.106∼0.638, respectively. Compared with DEA modified EP, DSEP exhibits better strand integrity for PI filament. The breaking strength of PI filament infiltrated by DSEP can reach 2.59 GPa, which is increased by 47.04% than that of PI filament, and is close to that of commercially available water-soluble polyimide resin (2.63 GPa). In addition, the fracture microstructure of PI filament further confirms that DSEP significantly reinforces the aggregation of PI filament. Importantly, there is no wire splitting phenomenon of DSEP reinforced PI filament after more than 200 times of friction. These benefit from the similar material groups of imide ring and benzene ring between DSEP and PI filament structure, as well as the strong hydrogen bonding interaction between them, as further confirmed by FTIR and SEM analysis.

Enantioselective access to tricyclic tetrahydropyran derivatives by a remote hydrogen bonding mediated intramolecular IEDHDA reaction

Inverse-electron-demand-hetero-Diels-Alder reactions of alkenes with α,β-unsaturated keto compounds allow rapid access to the tetrahydropyran ring found in numerous natural products and bioactive molecules. Despite its synthetic interest, catalytic asymmetric versions of this process remain underdeveloped, especially regarding the use of non-activated alkenes reacting with α,β-unsaturated ketone or aldehyde, for which no report can be found in the literature. Herein, we describe the catalytic inverse-electron-demand-hetero-Diels-Alder reactions between neutral alkenes and an α,β-unsaturated ketones or aldehydes to produce a variety of trans-fused [5,6,8] tricyclic structures containing a central, chiral tetrahydropyran ring. This complex transformation, which is achieved using a chiral phosphoric acid, allows for the formation of four stereogenic centers in a single step with high regio-, diastereo- and enantioselectivity (up to 99% ee). Such level of stereocontrol could be achieved by a key remote double hydrogen atom bonding interaction between the linear substrate and the catalyst.

Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes

In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.