An in-house database of 520 compounds was docked against Entamoeba histolytica thioredoxin reductase (EhTrR), a promising target for the treatment of amoebiasis. Amongst these, some metronidazole (MTZ)-triazole hybrids were ranked high, with docking scores from -10.23 to -7.56. Studies of the binding orientations and conformations show that the head groups of MTZ-triazole hybrids interact with the arginine residues within the binding pocket of EhTrR, making it clear that such is the optimal and most reliable orientation for this class of compounds. The top-ten MTZ-triazole hybrids were then selected for evaluation of their activity against the HM1:IMSS strain of amoeba. The most active compound, 2-pyridyl-(1,2,3-triazolyl)metronidazole 10, with an IC50 value of 8.4 nM, was significantly more active than the standard drug MTZ alone. Docking studies revealed that compound 10 may act as an EhTrR inhibitor with activity in the nanomolar range and satisfactory ADME properties; it is a suitable candidate to be carried forward as a potential lead in the discovery of drugs to combat amoebiasis.
A novel library of 1,2,4-oxadiazole bearing isoxazole-pyrazole derivatives (13a-j) were designed,
synthesized and evaluated for their anticancer activity towards MCF-7 (breast cancer), A549
(lung cancer), DU-145 (prostate cancer) and MDA MB-231 (breast cancer) human cancer cell lines by
MTT assay. Here etoposide used as standard drug. Among them, five compounds (13b, 13c, 13d, 13h
and 13i) were exhibited more potent activity. In which compound 13h was the most promising compound
against all cell lines MCF-7, A549, DU-145 and MDA MB-231.
The volume of mixing, speed of sound, and viscosity of binary liquid mixtures composed of butyl acetate + o-xylene, + m-xylene, and + p-xylene have been measured at 303.15 K. The excess volumes and deviations in isentropic compressibility and viscosity are discussed in terms of molecular interaction between like and unlike components.
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