Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...

A cluster model for active site of nanotube (C48) was presented and investigated the geometricstructure and thermochemical parameters. Quantum-mechanical calculations were performed at theHF / 510-30, 6-310, 6-3 IG• and 6-310" levels of theory in the gas phase and three solvents atfour temperatures. Also, nuclear shielding parameters of the active site of nanotube have been takeninto account us...

human immunodeficiency virus type 1 (hiv-1) protease inhibitors comprise an important class of drugs used in hiv treatments. however, mutations of protease genes accelerated by low fidelity of reverse transcriptase yield drug resistant mutants of reduced affinities for the inhibitors. this problem is considered to be a serious barrier against hiv treatment for the foreseeable future. in this st...

Accurate protein function prediction is an important subject in bioinformatics, especially wheresequentially and structurally similar proteins have different functions. Malate dehydrogenaseand L-lactate dehydrogenase are two evolutionary related enzymes, which exist in a widevariety of organisms. These enzymes are sequentially and structurally similar and sharecommon active site residues, spati...

In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity functional theory. It was found out that the binding of glycine to C12B8 generated a complex.Our results were extremely relevant in order to identify the potential applications of functionalizedC...

Inhibition of the nonenzymatic binding of phenylalanyl transfer RNA to polyuridylic acid-coded ribosomes at 20 mu magnesium was used as an assay to determine whether the tetranucleotide ribothymidylyl-pseudouridylyl-cytidylyl-guanosine 3’-phosphate possessed any specific ability to bind to ribosomes. Inhibition of binding at the peptidyl site was studied by adding tetracycline to block aminoacy...

The calcium ATPase of sarcoplasmic reticulum, which pumps calcium ion from the cytosol into the reticular compartment, does not show a simple hyperbolic dependence of calcium ATPase rate on the concentration of substrate MgATP. Early workers observed that ATPase activity rose and began to plateau with MgATP concentrations from 0.5 to 10 w, but then continued to rise with MgATP concentrations in...

KAl(SO4)2.12H2O is found to efficiently and heterogeneously catalyze the one-pot three-component reaction of 2-(nitromethylene)imidazolidine, malononitrile and aldehydes under mild conditions to afford the corresponding tetrahydroimidazo[1,2-a]pyridine in good yields and short reaction times. Docking  study  of  some  compounds  in  the  active  site  of  α-glucosidase demonstrated  that  these...