A combination of several pharmacophores in one molecule has been successfully used for
multi-target-directed ligands (MTDL) design. New propargylamine substituted derivatives …

A number of compounds targeting different processes of the Human Immunodeficiency Virus
type 1 (HIV-1) life cycle have been developed in the continuing fight against AIDS. Coumarin …

We performed an in silico, in vitro, and in vivo assessment of a potassium 2-[2-(2-oxo-4-
phenylpyrrolidin-1-yl) acetamido] ethanesulfonate (compound 1) as a potential prodrug for …

In flaviviruses, the NS4A is an integral transmembrane protein that contributes to form virus-
induced membrane curvature. However, structural features of NS4A are not documented in …

Quantum mechanical predictive modelling in chemistry and biology is often hindered by the
long time scales and large system sizes required of the computational model. Here, we …

Efflux pumps are always at the forefront of bacterial multidrug resistance and account for the
failure of antibiotics. The present study explored the potential of 2-(2-Aminophenyl) indole …

Streptococcus gallolyticus is a non-motile, gram-positive bacterium that causes infective
endocarditis. S. gallolyticus has developed resistance to existing antibiotics, and no vaccine …

Macrocycles and cyclic peptides are increasingly attractive therapeutic modalities as they
often have improved affinity, are able to bind to extended protein surfaces, and otherwise …

To explore the structure-property relationship in a set of molecules against Cyclooxygenase-
2 (COX-2), pharmacophore modeling, molecular docking and 3D-QSAR studies were …

The TIES (Thermodynamic Integration with Enhanced Sampling) protocol is a formally exact
alchemical approach in computational chemistry to the calculation of relative binding free …