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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
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
Structure and electronic spectral property of coumarin–chalcone hybrids: A comparative study using conventional and long-range corrected hybrid functionals
Abstract The structures and electronic absorption spectra of a series of coumarin–chalcone hybrids have been investigated with density functional theory (DFT) and time-dependent density functionalExpand
An ab initio simulation of the UV/Visible spectra of substituted chalcones
AbstractThe electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFTExpand
A DFT study on the structure and radical scavenging activity of newly synthesized hydroxychalcones
Quantum-chemical computations based on the density functional theory have been employed to study the relation between the structure and the radical scavenging activity of six newly synthesizedExpand
Design, synthesis, and biological evaluation of novel 4-anilinoquinazoline derivatives bearing amino acid moiety as potential EGFR kinase inhibitors.
Synthetic derivatives of 4-anilinoquinazoline derivatives bearing amino acid moiety designed, synthesized and evaluated for biological activities showed excellent selectivity, such as compound 6m demonstrated a strong inhibition of EGFR, which may be a potential agent for cancer therapy deserving further research. Expand