the urgent need of neuraminidase inhibitors (ni) has provided an impetus for understanding the structure requisite at molecular level. our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. the main objective of present study is to develop selective ni, with least toxicity and dru...

ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g*for total energy calculation are reported for z-cyclooctene (1). the most favorable conformation of 1 is theunsymmetric boat-chair (1-bc) geometry. potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. the process via a chair transition sta...

ab initio calculation at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). the mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-tc) structure. degenerateinterconversion of 1-tc with it...

Tiagabine (Gabitril) is a selective inhibitor of the human gamma-aminobutyric acid (GABA) transporter 1 (hGAT-1), a transport protein belonging to the family of neurotransmitter-sodium-symporters (NSS). It is a marketed drug, used for treatment of epilepsy. However, the molecular basis of protein-ligand interaction remains obscure due to the lack of a 3D structure of the target protein. In orde...

Interpretation of symbols, as well as understanding the particulate nature of matter and spatial structures, are essential skills students need for solving problems in chemistry. However, model perception and understanding the spatial structure of organic molecules has been a source of difficulty for many chemistry students. The research objective was to investigate the effect of using virtual ...

The H and C chemical shifts of flavone and its five derivatives were determined completely using the basic 1D and 2D NMR experiments and molecular modeling. Of the six compounds used for our experiments, the NMR data of three compounds were published previously, but we found that the data of two compounds included wrong assignments. Therefore, we report the corrected data and the complete assig...

Luciferase enzymes are involved in the bioluminescence reaction (light emission by living organisms). The bioluminescence process is a widespread phenomenon in the Nature. These enzymes are identified in some domains of life, but the luciferases from lampyrid genus are considered of for biological applications. The molecular cloning of a new type of firefly luciferase from Luciola lateralis was...