allopurinol, the xanthine oxidase inhibitor, is the only drug available for the treatment of gout. we examined the xanthine oxidase inhibitory activity of some commercially available flavonoids such asepigallocatechin, acacatechin, myricetin, naringenin, daidzein and glycitein by virtual screening and in-vitro studies. the interacting residues within the complex model and their contact types we...

the binding energy and thermodynamic parameters of cis- platinum di ammino chlorine (cis-[pt(nh3)2cl]+) and trans- platinum di ammino chlorine (trans- [pt(nh3)2cl]+) complexes withguanine has been studied by density functional theory (dft) calculations in water. the bindingenergies (ebin) of cis- and trans-[pt(nh3)2clg]+ are calculated to be 79.38 kcal/mol and 74.98kcal/mol, respectively. the b...

In the present work, the exact diagonalization method had been implemented to calculate the ground state energy of shallow donor impurity located at finite distance along the growth axis in GaAs/AlGaAs heterostructure in the presence of a magnetic field taken to be along z direction. The impurity binding energy of the ground state had been calculated as a function of confining frequency and mag...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

monoamine oxidase (ec, 1.4.3.4) or amine oxidoreductase catalyzes the oxidative deamination of biogenic amines. abnormal action of the monoamine oxidase b has been associated with neurological dysfunctions including parkinson´s disorder. monoamine oxidase b inhibitors divulged that these agents were effective in the therapeutic management of parkinson's disease. understanding the interaction of...

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...

Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed b...

density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...

the effects of conduction band nonparabolicity, aluminum concentration and external electric field on the charge density and binding energy of an on-center hydrogenic donor impurity in a spherical quantum dot which is located at the center of a cylindrical nano-wire are studied. the energy eigenvalues and the corresponding wave functions are calculated using finite difference approximation with...