Objective: In addition to its role in the formation mechanism of inflammation, binding potential COX inhibitors, which can inhibit tumorogenesis by induce apoptosis, has been explored molecular docking studies on wild-type RAS enzyme. Material and Method: KRAS enzyme (PDB ID: 4OBE), consists is obtained x-ray crystallization method, was chosed considering resolution. The 2D structures ligand mo...

The (5?,6?)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods non covalent interactions. conformational analysis of molecule at B3LYP/6?311++G** HF/6?311++G** levels made. comparison structural parameters computed B3LYP function with experimental data revealed their good agreement. weak inter...

The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...

Background and objectives: More than 40 different alkaloids have been obtained from opium the most important of which are morphine, codeine, papaverine, noscapine and tabaine. Opioid alkaloids produce analgesia by affecting areas of the brain that have peptides with pharmacological pseudo-opioid properties. These alkaloids show important effects on some intracellular peptides l...

In the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. Five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...