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Density functional theory study of the structure-antioxidant activity of polyphenolic deoxybenzoins.
The results obtained prove that for the HAT mechanism, the most efficient system possessed ortho-dihydroxy functionality, and suggested that HAT would be the most favourable mechanism for explaining the radical-scavenging activity of polyphenolic DOBs in the gas phase. Expand
Design, synthesis, quantum chemical studies and biological activity evaluation of pyrazole-benzimidazole derivatives as potent Aurora A/B kinase inhibitors.
The novel pyrazole-benzimidazole derivatives demonstrated significant cancer cell lines and Aurora A/B kinase inhibitory activities and molecular modeling studies suggested the derivatives have bound in the active site of Aurora A kinase through the formation of four hydrogen bonds. Expand
Theoretical study on the structural and antioxidant properties of some recently synthesised 2,4,5-trimethoxy chalcones.
The results obtained demonstrate that HAT would be the most favourable mechanism in the gas and benzene phases, whereas the SPLET mechanism is the thermodynamically preferred pathway in polar media. Expand
L-Citrulline Protects Against Glycerol-Induced Acute Renal Failure in Rats
Administrations of L-citrulline improved an impaired intrarenal oxygenation and kidney function compared with the glycerol group, and prevented the renal oxidative stress damage as well as severe functional and morphological renal deterioration. Expand
Protective effects of nizofenone administration on the cognitive impairments induced by chronic restraint stress in mice
The results showed that the cognitive performances in CRS group were markedly deteriorated, accompanied by noticeable alterations in oxidative parameters, acetylcholinesterase activity and catecholamines levels in the hippocampus and the prefrontal cortex, which could be reversed by nizofenone treatment. Expand
Design and synthesis of novel Gefitinib analogues with improved anti-tumor activity.
Two series of 4-benzothienyl amino quinazolines as new analogues of the EGFR inhibitor Gefitinib have an enhanced capability to inhibit cancer cell growth and induce apoptosis in vitro and inhibit tumor formation in vivo in human cancer cells with high HER-2. Expand
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism
The results suggested that HAT would be the most favorable mechanism for explaining the radical-scavenging activity of hydroxychalcone in gas phase, whereas SPLET mechanism is thermodynamically preferred pathway in aqueous solution. Expand
A theoretical study of the structure–radical scavenging activity of hydroxychalcones
Abstract The molecular structure and radical scavenging activity of six new synthesized hydroxychalcones have been explored by using density functional theory (DFT) with the B3LYP exchangeExpand
Enhanced Replacement Method‐based Quantitative Structure–Activity Relationship Modeling and Support Vector Machine Classification of 4‐Anilino‐3‐quinolinecarbonitriles as Src Kinase Inhibitors
The resulting models could act as an efficient strategy for estimating the Src-inhibiting activity of novel 4-anilino-3-quinolinecarbonitriles and provide some insight into the structural features related to the biological activity of these compounds. Expand
Mild and Efficient One-Pot Synthesis of 2-Imidazolines from Nitriles Using Sodium Hydrosulfide as Catalyst
Abstract A simple and efficient method has been developed for the synthesis of 2-imidazolines through a one-pot reaction of various nitriles with ethylenediamine in the presence of sodiumExpand