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

Siderophores are low molecular weight organic compounds produced by microorganisms growing under low iron concentration.In this study we describe the detection, production and extraction of siderophores secreted by Acinetobacter baumannii (Multiple-drug resistant ) pathogens. One hundered twenty Gram –negative non lactose fermenter bacilli isolates have been collected from three hospitals at Baghdad city over three months. Primary identification of these isolates is performed by standard diagnostic methods (biochemical tests and API 20 NE); 19 clinical isolates of A. baumannii are cultured on CHROMagar (highly selective medium for detection of MDR Acinetobacter) as well as diagnoses is documented by using Vitek 2 system. Isolates are exa

This work was conducted to study the extraction of eucalyptus oil from natural plants (Eucalyptus camaldulensis leaves) using water distillation method by Clevenger apparatus. The effects of main operating parameters were studied: time to reach equilibrium, temperature (70 to100°C), solvent to solid ratio (4:1 to 8:1 (v/w)), agitation speed (0 to 900 rpm), and particle size (0.5 to 2.5 cm) of the fresh leaves, to find the best processing conditions for achieving maximum oil yield. The results showed that the agitation speed of 900 rpm, temperature 100° C, with solvent to solid ratio 5:1 (v/w) of particle size 0.5 cm for 160 minute give the highest percentage of oil (46.25 wt.%). The extracted oil was examined by HPLC.

This study aimed to extraction of essential oil from peppermint leaves by using hydro distillation methods. In the peppermint oil extraction with hydro distillation method is studied the effect of the extraction temperature to the yield of peppermint oil. Besides it also studied the kinetics during the extraction process. Then, 2^nd -order mechanism was adopted in the model of hydro distillation for estimation many parameters such as the initial extraction rate, capacity of extraction and the constant rat of extraction with various temperature. The same model was also used to estimate the activation energy. The results showed a spontaneous process, since the  Gibbs free energy had a value negative sign.

Selective recovery of atropine from Datura innoxia seeds was studied. Applying pertraction in a rotating film contactor (RFC) the alkaloid was successfully recovered from native aqueous extracts obtained from the plant seeds. Decane as a liquid membrane and sulfuric acid as a stripping agent were used. Pertraction from native liquid extracts provided also a good atropine refinement, since the most of co-extracted from the plant species remained in the feed or membrane solution. Solid–liquid extraction of atropine from Datura innoxia seeds was coupled with RF-pertraction in order to purify simultaneously the extract obtained from the plant. Applying the integrated process, proposed in this study, a product containing 92.6% atropine was

An investigation was conducted for the study of extraction of metal ions using aqueous biphasic systems. The extraction of iron, zinc and copper from aqueous sulphate media at different kinds of extractants SCN− , Cl- and I- , different values of pH of the feed solution, phase ratio, concentration of metals, concentration of extractant, concentration of polymer, and concentration of salt was investigated. Atomic absorption spectrophotometer was used to measure the concentration of iron, zinc and copper in the aqueous phase throughout the experiments. The results of the extraction experiments showed the use of SCN− as extractant, pH=2.5, phase ratio=1.5, concentration of metals 1g/l, concentration of extractant 0.06 %, concentration o

Small molecules drug conjugate mutual prodrug design  (SMDC) composed of folate and lethal agent conjugate, rigidly bonded via hydrophilic bridge and self immolative disulfide  bond   ;  represent new interesting approaches for cancer treatment , the component of SMDC intended  for targeting    folate receptor , along with greater conservation  of component until reaching  the target tumor tissue . The  designing and synthesis of compound VI and VIII derived from 6-Mercaptopurine (6-MP) and Methotrexate ( MTX) conjugate altogether as mutual prodrugs were  processed forward  successfully by multistep reaction  procedures , and by Thin Layer Chromatography (TLC) for

Background:Periodontal diseases are infectious diseases in which periodontalpathogens trigger chronic inflammatory and immune responses. Interleukine-6 is a multifunctional cytokine playing a central role in inflammation and tissue injury.The aim of the study IS to determine the level of Interleukin-6(IL-6) in saliva of patients with chronic periodontitis compared to healthy subjects. Materials and Methods:The total subjects of the present study is 60, divided into 3 groups; 20 patients with chronic periodontitis with pocket depth(PD ≥4 mm)(group I), 20 patients with pocket depth(PD <4 mm) with clinical attachment loss (group II), and 20 healthy controls with pocket probing depth (PPD ≤ 3 mm) without clinical attachment loss (g