Themed collection Molecular modelling

Pseudodiradical structures and GEDT involved in the C–C single bond formation in non-polar, polar and ionic organic reactions.

This review covers representative examples of artificial carbohydrate receptors, which use noncovalent interactions for carbohydrate binding, with a focus on developments in receptor systems over the last two years.

Hydrogen bonding interactions of waters with BD1/BD2 and inhibitors play significant roles in inhibitor bindings.

Conformational changes in the remdesivir-bound RdRP leading to its inhibition.

A new triterpenoidal saponin 1, a new oleanane triterpene 2, and 6 known compounds (3–8) have been isolated from Gladiolus segetum Ker-Gawl corms.

New 1,8-naphthyridine-3-carboxylic acid derivatives were designed, synthesized and evaluated for their in vivo antihistaminic activity on guinea pig trachea by using chlorpheniramine maleate as the standard drug.

Novel LSD1 inhibitors with potential activity are designed using a series of computer-aided drug design methods.

In recent years, suppressing tubulin polymerization has been developed as a therapeutic approach for cancer treatment.

Ligand-based and energy-optimized structure-based approaches were helpful to obtain excellent candidates as non-toxic, PAS site selective, non-competitive AChE inhibitors.

Spirooxindole is a promising chemo therapeutic agent. Possible targets include cancers of the liver, prostate, lung, stomach, colon, and breast.

DNA demethylating agent procaine binds at the minor groove of ct-DNA and increases the anticancer activity of doxorubicin.

A correlation between taste masking, assessed using a taste sensor system, and inclusion complex formation, assessed using NMR and molecular docking studies, has been identified for ranitidine HCl and (2-hydroxypropyl)-β-cyclodextrin.

Here we propose a solution which will replace harsh reducing agents at alkaline pH by peptide formulations acting at neutral pH to change hair shape through the re-conformation of disulphide bonds.

Co-interaction lead to dissolution of lignin in ILs: H-bonds and π–π stacking.

Small molecule cholinesterase (ChE) inhibitors represent one of the most effective therapeutic strategies for the treatment of Alzheimer's disease (AD).

Binding orientation of the GEF in the binding site III, located in subdomain IB of HSA.

Under hyperglycaemic conditions non-enzymatic glycation of proteins gives rise to advanced glycation end products (AGEs).

A series of new cytotoxic bis-coumarin–iminothiazole hybrids was developed as potential inhibitors of alkaline phosphatase and leishmaniasis.

The usefulness of heterocyclic chalcone derivative as a therapeutic target in controlling hypertension and its site specific binding interaction with model transport protein to get a clear picture about its delivery mechanism.

A series of synthetic chalcones and pyrazoline derivatives showed antityrosinase, anticancer and considerable tubulin polymerization activity.

There is a high demand for the collection of small organic molecules (especially N-heterocycles) with diversity and complexity in the process of drug discovery.

For the first time, PG interaction with HSA using fluorescence quenching method, circular dichroism spectroscopy and molecular modeling was investigated.

PEDOT and PSS mutually combine to form a supramolecular assembly of unique stability in aqueous medium. Formation of this complex is theoretically modeled and its spectroscopic and morphological properties are studied.

In the present study the interaction of the chemotherapeutic agent, Azure A (AZA) with Human Serum Albumin (HSA) and Bovine Serum Albumin (BSA) was investigated by multi spectroscopic and molecular docking methods.

We report the binding of milk β-lactoglobulin (β-LG) with PEG-3000, PEG-6000 and methoxypoly(ethylene glycol) anthracene (mPEG-anthracene) in aqueous solution at pH 7.4, using multiple spectroscopic methods, thermodynamic analysis, transmission electron microscopy (TEM) and molecular modeling.

Both planar and low-buckled silicene are mechanically stable under various strains.