We present a reliable and accurate solution to the induced fit docking problem for protein–ligand binding by combining ligand-based pharmacophore docking, rigid receptor protein structure prediction with explicit solvent molecular dynamics simulations. This novel methodology in detailed retrospective prospective testing succeeded determine modes root-mean-square deviation within 2.5 Å over 90% ...

The nomenclature of hepatocyte nuclear factor-4 receptors is agreed by the NC-IUPHAR Subcommittee on Nuclear Hormone Receptors [9, 3]. While linoleic acid has been identified as endogenous ligand for HNF4α its function remains ambiguous [75]. HNF4γ yet to be paired with an ligand.

Plant lipid transfer proteins are a large family that can be found in all land plants. They have hydrophobic cavity allows them to harbor lipids and facilitates their traffic between membranes. However, humans, this plant protein is responsible for the main food allergies Mediterranean area. Nevertheless, not only itself but also its ligand relevant allergic sensitization. The aim of present wo...

This paper is intended to prepare new antimicrobial complexes with proven efficiency. The Schiff base, through the condensation process of salicylaldehyde and p-toludine, its Cu Zn were successfully synthesized. base characterized using molar conductivity, Ultraviolet-visible (UV-Vis), atomic absorption spectroscopy (AAS), Fourier transform infrared (FTIR) techniques. Accordingly, these charact...

MthK is a prokaryotic Ca(2+)-gated K(+) channel that, like other ligand-gated channels, converts the chemical energy of ligand binding to the mechanical force of channel opening. The channel's eight ligand-binding domains, the RCK domains, form an octameric gating ring in which Ca(2+) binding induces conformational changes that open the channel. Here we present the crystal structures of the Mth...