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

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...

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 (...

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

KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER

Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...

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...