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

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

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

s: Zayed, rabian J Abstract Naproxen (C14H14O3) is a non-steroidal anti-inflammatory drug (NSAID). It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS), thermal analysis (TA) measurements (TG/DTG and DTA) and confirmed by semi empirical molecular orbital (...

Molecular Structural Studies of Captopril Drug, Using Thermal Analysis, Mass Spectral Fragmentation and Semi-Empirical MO- Calculations

In this work captopril an antihypertensive (KPL) drug, was investigated using thermal analysis (TA) measurements (TG-DTA) in comparison with electron impact (EI) mass spectral (MS) fragmentation at 70 eV. Semi-empirical molecular (MO) calculations, using PM3 method in the neutral and positively charged forms of the drug. These include molecular geometry, bond order, charge distribution, heats o...

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 ...