molecular modeling analysis of charge density and heat of fornation by pm3 method as well as c, h nmr and 2d-nmr measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. it was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (plp), (coenzyme), has negative and almost equal charge...

the determination of gyration radius is a strong research for configuration of a macromolecule. italso reflects molecular compactness shape. in this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. we studiedthe changes of these factors as a function of temperature for acetylcholine receptor protein in gasphase with n...

acetyl-coenzyme a carboxylase α (acc-alpha) is considered as the key regulatory enzyme in fatty acid biosynthesis. acc-alpha gene is located on caprine chromosome 11 and is polymorphic in many goat breeds. in the current study, we aimed to find possible single nucleotide polymorphisms (snps) in the exon 1 region of the acc-alpha gene in iranian mahabadi goat breed. genomic dna was extracted fro...

A calix[4]pyrrole receptor bearing two proximally meso-meso linking isophthaloyl straps displays open and closed states depending on the conformation. In crystal structures in non-polar solvent, adopts 1,3-alternate conformation with sides. Anion binding triggers a state of providing types interactions an aromatic benzoate guest: hydrogen bonds from pyrrolic NH groups ????? phenyl straps. Slow ...

Acriflavine (3,6-diaminoacridine) is an anticeptic drug developed in 1912. Previous research has focused on investigation of the intercalating features of acriflavine, but little is known about its interaction with proteins. Drug-receptor interaction is of major interest in clinical science. The aim of the present study was to evaluate the ability of acriflavine to induce alterations in conform...

Hybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBOinterpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=F (1), Cl (2), Br (3), I (4)]. The B3LYP/Def2-TZVPP results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. The stability of the anti conformation compared to the g...

The geometric and electronic structures of a complex nanomaterial consisting sumanene (C21H12) bilayer graphene are investigated in terms the molecular conformation between layers u...

A mild and facile two-step access towards complex, polycyclic dibenzothiazepine derivatives via multicomponent reaction chemistry is demonstrated. The peculiar butterfly conformation observed studied.