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

CdO:NiO/Si solar cell film was fabricated via deposition of CdO:NiO in different concentrations 1%, 3%, and 5% for NiO thin films in R.T and 723K, on n-type silicon substrate with approximately 200 nm thickness using pulse laser deposition. CdO:NiO/n-Si solar cell photovoltaic properties were examined under 60 mW/cm2 intensity illumination. The highest efficiency of the solar cell is 2.4% when the NiO concentration is 0.05 at 723K.

      A model using the artificial neural networks and genetic algorithm technique is developed for obtaining optimum dimensions of the foundation length and protections of small hydraulic structures. The procedure involves optimizing an objective function comprising a weighted summation of the state variables. The decision variables considered in the optimization are the upstream and downstream cutoffs lengths and their angles of inclination, the foundation length, and the length of the downstream soil protection. These were obtained for a given maximum difference in head, depth of impervious layer and degree of anisotropy. The optimization carried out is subjected to constraints that ensure a safe structure aga

In this study new derivatives of Schiff bases 5-8, 1, 3-oxazepine 9-16 and tetrazoles 17-19 have been synthesized from the new starting material 1 which has synthesized the reaction of one mole of dichloro acetic acid and two moles of thiophenol, the esters 2-3 were synthesized from the reaction of compound 1 with methanol or ethanol respectively in the presence of H2SO4 as catalyst then 2, 2-dithiophenylaceto Hydrazide 4 were synthesized from the reaction of 2 or 3 with hydrazine hydrate 80%, Schiff bases 5-8 were synthesized from the reaction of 4 with appropriate aldehyde or ketone. Treatment of Schiff bases with maleic and phathalic anhydride in dry benzene to give 1, 3-oxazepen derivatives 9-16 and with sodium azide in tetrahydrofuran

Leishmaniasis is endemic ofIraq in both cutaneous and visceral form. The available tools for diagnosis and detection of Leishmaniaare nonspecific and may interfere with other species. In this study, Polymerase Chain Reaction (PCR) has been used to identify Iraqi isolate of visceral leishmaniasis (MHOM/ IQ/2005/MRU15) which a previously diagnosed by classical serological tests. PCR amplificationwas carried out using species-specific primers of Leishmania donovani. Four primer pairs of mini-circle DNA and ITS-1 were used.13A/13B, which is used to identify Leishmaniaas a genus, NM12, LITSR/L5.8S and BHUL18S, were used to detect the sub species of L. donovani.The result ofPCR

Abstract Leishmania species are intracellular protozoan parasites that spend a portion of their life cycle in the midgut of sand flies and the remainder in the tissues of mammals. These parasites, which cause a class of human disorders known as leishmaniasis, live mostly in macrophages, where they multiply and survive by employing a variety of defense mechanisms against the oxidative stress and acidity generated by these immune cells. To help control their reaction to heat stress, they also produce heat shock proteins. Furthermore, the promastigote form has a glycocalyx that is necessary for colonizing the gut wall of the sand fly and completing its life cycle. Consequently, a variety of virulence factors contribute to the parasite's pathog

An isolate of Leishmania major was grown on the semisolid medium and incubated at 26ºC. The isolate was irradiated by He: Ne laser (632.8 nm, 10 mW) at exposure times (5, 10, 15, 20, 25, 30) minutes in their respective order. The unirradiated groups represent control group. Growth rate and percentage of viability were examined during six days after irradiation. The change in these two parameters reflects the effect of irradiation on the parasite. The results refers that the general growth effected by irradiation in comparison with un irradiation group, The growth rate of parasite decrease with increasing the exposure time in comparison with control group. Parasite viability decrease with irradiation and the percentage of living cell dec