Simultaneous exposure to a mixture can cause two or more chemicals to compete for enzyme-mediated biotransformation, resulting in an inhibition of at least one of the chemicals. The inhibition is termed ‘competitive’ when the chemicals compete as substrates for the same site on an enzyme. In ‘noncompetitive inhibition’, the inhibitor binds to the enzyme, causing a change in the stereochemical a...

In this research DFT/B3LYP method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of sizeon the properties. Through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...

Indium is a heavy metal belonging to group IIIa. It is believed that indium may interfere with iron metabolism from the sites of absorption, transportation, utilization and storage in the cells. The present investigation was established to study and compare the binding of iron and indium to human apo-transferrin (apo-tf). Pure human apo-tf was used and the binding activity of iron and indium, a...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...