Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

Type 2 diabetes mellitus (T2DM) is the most frequent endocrinal disease commonly associated with thyroid disorders .The study is conducted at the Specialized Center for Endocrinology and Diabetes in Baghdad ,during December 2014 up to October 2015.This study was done to investigate the prevalence of anti- thyroid peroxidase (Anti-TPO) antibody in patients suffered from type 2 diabetes with thyroid disorders .The study groups included a total number of 80 subjects consisting of 60 type 2 diabetic patients divided into 20 hyperthyroidism subjects (group 1) ,20 hypothyroidism subjects (group 2), 20 euthyroidism subjects (group 3) and 20 healthy controls (group 4) . The fasting blood samples were analyzed for (T3,T4,TSH) by using Vitek Immuno d

     2-amino-5-mercapto-1,3,4-thiadiazole [I] were prepared by the cyclization of thiosemecarbazide with carbon disulphide and anhydrous  sodium carbonate in ethanol as a solvent. The reaction of compound [I] with alkyl halides yielded 2- amino-5-thioalkyl-1,3,4- thiadiazole [II] and [III] . Compound [II] and [III] were reacted with different aromatic aldehydes to yieled 2-[(substituted benzyliden ) amino] -5- thioalkyl-1,3,4- thiadiazole [IV]a-c , [V]a-d and [VI]a-d .  Schiff ,s bases [IV]a-c , [V]a-d and [VI]a-d  were found to react with  2mercapto benzoic acid in the triethyl amine to give 3-[ 5-( alkylthio) -1,3,4- thiadiazol-2-yl] 2,3- dihydro- 2- (aryl) benzo [e] [1,3] thiazine -4-one [VII]a-

          4-aminobenzenesulfonamide conjugates of ibuprofen (compound 10) and indomethacin (compound 11) have been designed and synthesized by the reaction of sulfanilamide (compound 7) with 2-(4-isobutylphenyl) propanoic acid (ibuprofen) and 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (indomethacin) for the evaluation as potential anti-inflammatory agents with expected selectivity against COX-2 enzyme. In vivo acute anti-inflammatory activity of the synthesized final compounds (10 and 11) was evaluated in rats using egg-white induced edema model of inflammation in a dose equivalent to (10mg/Kg) of ibuprofen and (2mg/kg) of indomethacin. The tested compounds pr

A pure posteriorly posterior communicating artery (PCoA) aneurysm represents a surgical challenge. This is mainly when there is a need for good exposure of the aneurysmal neck, sac, PCoA, and anterior choroidal arteries. Ruptured pure posteriorly directed PCoA aneurysm imposes significantly extra challenge as the surgeon undergoes dissection through a tight brain. Even with measures commonly used to attain brain relaxation like the lumbar drain and cisternal fenestration. Here, we describe a technique for posterior temporal pole mobilization (TPM) as an integrated part of microsurgical clipping of ruptured pure posteriorly directed PCoA aneurysms. This technique is implicated in twenty-three successive cases of ruptured PCoA aneurys

Background: Pit and fissure sealant have been considered an outstanding adjunct to oral health care in the decrease of occlusal caries onset and low progression. The aims of this in vitro study were to evaluate the marginal microleakage of three different types of fissure sealants (SDI, Tg and tetric N-flow) by time interval, one day and 45 days, in the presence or absence of bonding agent among maxillary and mandibular teeth. Materials and methods: Seventy two sound human maxillary and mandibular first premolar teeth were collected which were free from obvious carious lesions. The teeth were randomly divided into two main equal groups, group (1) and group (2), each group consists of (36) teeth involving equal numbers of maxillary and mandi

  This study was designed to show the roles of vitamin D as immune-modulatory agent in serum type II Diabetes Mellitus Patients collected from type II Diabetes Mellitus and controls. They have been classified into two groups as the following: 1) Patients of type II DM group includes (20) individuals from both sexes with age range (35–65) years. 2) Control group: includes (20) healthy individuals from both sexes, with age range (30 – 45) years and no previous disease which may interfere with the parameters analyzed in this research. All the blood samples were analyzed for vitamin D3, albumin, C- reactive protein (CRP), erythrocyte sedimentation rate (ESR), immunoglobulins (IgG, IgM, IgA),  α1- antitrypsin and to

Rock type identification is very important task in Reservoir characterization in order to constrict robust reservoir models. There are several approaches have been introduced to define the rock type in reservoirs and each approach should relate the geological and petrophysical properties, such that each rock type is proportional to a unique hydraulic flow unit. A hydraulic flow unit is a reservoir zone that is laterally and vertically has similar flow and bedding characteristics. According to effect of rock type in reservoir performance, many empirical and statistical approaches introduced.  In this paper Cluster Analysis technique is used to identify the rock groups in tertiary reservoir for Khabaz oil field by analyses variation o