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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
Computational study on the antioxidant property of coumarin-fused coumarins.
In this study, density functional theory calculations were performed to evaluate the antiradical activities of a series of coumarin-fused coumarins and revealed the possibility of double HAT and double SPLET mechanisms for compound CC-6. 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
Synthesis, X-ray crystal structure and anti-tumor activity of calix[n]arene polyhydroxyamine derivatives.
Results highlight that calixarene 3a can be further studied as a potential anticancer agent and underlying mechanisms of cytotoxic effects are revealed, suggesting a reduction in DNA synthesis. Expand
Selective detection of endogenous H2S in living cells and the mouse hippocampus using a ratiometric fluorescent probe
A significant reduction in sulphide concentrations and downregulated expression of cystathionine β-synthetase mRNA and CBS protein in the mouse hippocampus in a chronic unpredictable mild stress (CUMS)-induced depression model suggested that decreased concentrations of endogenous H2S may be involved in the pathogenesis of chronic stress depression. 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
Mechanism and stereoselectivity of the Rh(II)-catalyzed cyclopropanation of diazooxindole: a density functional theory study
The mechanism and origin of stereoselectivity of rhodium(II)-catalyzed cyclopropanation reactions with diazooxindole and styrene has been studied using density functional theory calculations. TheExpand