Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

Structure characterization of terazosin drug using mass spectrometry and thermal analyses techniques in comparison with semi-empirical molecular orbital (MO) calculations

Investigation of diazepam drug using thermal analyses, mass spectrometry and semi-empirical MO calculation.

In the present work diazepam (Dz) drug was investigated using thermal analyses (TA) measurements (TG/DTG) in comparison with EI mass spectral (MS) fragmentation at 70 and 20 eV. Semi-empirical MO calculations, MNDO procedure, have been carried out on diazepam both as neutral molecule and the corresponding positively charged molecular ion. These include molecular geometry, bond order, charge dis...

Structure investigation of codeine drug using mass spectrometry, thermal analyses and semi-emperical molecular orbital (MO) calculations.

Codeine is an analgesic with uses similar to morphine, but it has a mild sedative effect. It is preferable used as phosphate form and it is often administrated by mouth with aspirin or paracetamol. Therefore, it is important to investigate its structure to know the active groups and weak bonds responsible for its medical activity. Consequently in the present work, codeine was investigated by ma...

Investigation of Xanthine Drug and some of its Dimethyl Isomers using Mass Spectrometry and Semi-Empirical Molecular Orbital Calculation

In this paper xanthine (C5H4N4O2 , MW=152) drug (M1) as a parent molecule and three of its dimethyl substituted isomers , namely, 3,7-dimethylxanthine (M2) 1,3-dimethylxanthine (M3) and 1,7-dimethylxanthine (M4) of formula (C7H8N4O2, MW = 180), were investigated using electron ionization (EI) mass spectrometry (MS) at 70 eV. Semi-empirical MO-calculations , PM3 procedure, have been carried out ...

Investigation of Sup90-Dota and interaction with Carbon nanotubes; A Semi-empirical study

The investigation of the anticancer drugs will be important because of the proliferation ofcancer. We want to take steps to improve public health. The combination of two carbon nanotubes (singlewall nanotube and multi-wall nanotube) and Sup90-Dota (an anticancer drug) was investigated basedon Molecular Mechanic and Semi-Empirical methods. Our goal is to investigate the transfe...