نتایج جستجو برای: in silico screening
تعداد نتایج: 17020362 فیلتر نتایج به سال:
Malaria is a highly prevalent infectious disease caused by the Plasmodium parasite transmitted through Anopheles mosquitoes, which poses significant public health challenge worldwide, including in Indonesia. Therefore, study was conducted to identify potential drug compounds from Carica papaya plant that could inhibit various antimalarial proteins or receptors, such as falciparum DXR reductase ...
The trehalase enzyme of Rhizoctonia solani is the target site for validamycin, a common fungicide used controlling sheath blight disease rice. However, rampant use validamycin has resulted in emergence resistance necessitating search newer molecules. Thus, molecular docking analysis was carried out to screen phytogenic compounds with high inhibitory effect. 3-dimensional structure protein gener...
The relaxed complex scheme is an in silico drug screening method that accounts for receptor flexibility using molecular dynamics simulations. Here, we used this approach combined with similarity searches and experimental inhibition assays to identify several low micromolar, non-bisphosphonate inhibitors, bisamidines, of farnesyl diphosphate synthase (FPPS), an enzyme targeted by some anticancer...
Large-scale grid infrastructures for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale in silico docking within the framework of the WISDOM initiative against Malaria and Avian Flu requiring about 105 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements de...
p38 Mitogen-activated protein kinase (p38 MAPK) is a protein kinase critically involved in the progress of inflammation/stress-associated diseases. Our data suggested that javamide analogues may contain strong anti-inflammation activities, but there is little information about their effects on p38 MAPK. Therefore, in this paper, the effects of thirty javamide analogues on p38 MAPK were investig...
In this work, we reported the synthesis and evaluation of antimycobacterial and antifungalactivity of a series of thiocarbohydrazone derivatives which are thiacetazone congeners. Thetarget compounds were synthesized in superior yields by reacting thiocarbohydrazide withdifferent aromatic aldehydes and methyl ketones. Compounds 8, 19 and 25 were found to bethe most potent derivatives, exhibiting...
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