Analysis of CRABP2 and FABP5 genes in primary and recurrent pterygium tissues

Molecular Biology Reports - The etiology of pterygium remains unclear, but ultraviolet (UV) radiation is generally considered to be major risk factor. Pterygium has similarity features with many...     

A model for proton translocation in biomembranes based on keto-enol shifts in hydrogen bonded peptide groups

Summary A mechanism is proposed for the translocation of protons through the hydrogen bonded peptide groups of a protein by means of keto-enol tautomerization. The model is discussed in relation to energy coupling in biomembranes.     

Synthesis,molecular docking and ADMET study of ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes

Abstract

A new ionic liquid was synthesized by the reaction of caprolactam with salicylic acid (CL-SA) and characterized by analysis of spectroscopic and DSC data. The optimized geometry and the electrostatic potential map of CL-SA were calculated with DFT method using the wb97xd/6-31++G(d,p) level of theory. Molecular docking study of the CL-SA was carried out to clarify the probable binding modes between the title compound and DNA and COX-2 and TOPII enzymes. In silico ADMET study was also performed for predicting pharmacokinetic and toxicity profile of the synthesized ionic liquid which expressed good oral drug-like behavior and non-toxic nature. It was revealed that the compound has a potential to become a lead molecule in drug discovery process.

Communicated by Ramaswamy H. Sarma