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Full-Text Articles in Physical Sciences and Mathematics
Development Of Pharmacophore And Comfa Studies For Sigma2 Receptor Ligands, Laura Ann Wirpsza
Development Of Pharmacophore And Comfa Studies For Sigma2 Receptor Ligands, Laura Ann Wirpsza
Theses
This study describes the development of a pharmacophore and CoMIFA model for sigma 2 (σ2) receptor ligands. CoMFA studies were performed for 32 bioactive σ2 receptor ligands using the radioligand [H 3] (+) DTG in the presence of pentazocine. The pharmacophore was derived using Distance Comparisons (DISCOtech) from eight partially to highly active ~2 receptor ligands. All 32 compounds were calculated in three methods: AMi, HFI3~21G*, and B3LYP/3~21G* methods. These methods run in Gaussian 98 determined the geometry optimization and electrostatic charges for each molecule. CoMFA maps were developed using SYBYL ver. 7.2 to compare the electrostatic …
Structure And Thermochemistry Of Disulfide-Oxygen Species, Shyamala Pravin Pillai
Structure And Thermochemistry Of Disulfide-Oxygen Species, Shyamala Pravin Pillai
Theses
Sulfur compounds are known to form aerosols that can counteract the greenhouse effect, and recent studies suggest that aerosols can also contribute to global warming; sulfur species are also known as major contributors to acid rain. Both of these atmospheric chemistry interactions involve SO2, which is formed by oxidation of sulfur hydrocarbons and H2S. This study describes the structure, internal rotor potentials, bond energies and determines thermochemical properties (ΔfH°, S° and Cp(T)) on the S-S bridge system in the sulfur bridged molecules CH3SSOH, CH3SS(=O)H, HSSOH, HSS(=O)H and CH3SSOCH …