Saba Hadidi
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View article: Uncovering outer-sphere mechanisms governing chemoselectivity in copper-photocatalyzed ATRA reactions of CF <sub>3</sub> SO <sub>2</sub> Cl with alkenes
Uncovering outer-sphere mechanisms governing chemoselectivity in copper-photocatalyzed ATRA reactions of CF <sub>3</sub> SO <sub>2</sub> Cl with alkenes Open
Cu-photocatalyzed ATRA of CF 3 SO 2 Cl with alkenes proceed via outer-sphere SET pathways. Three distinct mechanisms, S( vi )/S( iv ) redox cycling, 2c–3e Cl-induced SET, and a cationic route, account for the divergent RSO 2 Cl and RCl for…
View article: Evaluation of the inhibitory activities of thyme compounds against coronavirus disease-19 (COVID-19) by molecular docking and molecular dynamic simulation
Evaluation of the inhibitory activities of thyme compounds against coronavirus disease-19 (COVID-19) by molecular docking and molecular dynamic simulation Open
We have explored the inhibitory capability of Thymus vulgaris compounds against ACE2 protein -the host receptor for SARS-CoV-2, papain-like and main protease of the SARS-CoV-2 through molecular simulations. The docking results showed that …
View article: Antimicrobial, cytotoxicity, molecular modeling and DNA cleavage/binding studies of zinc-naproxen complex: switching DNA binding mode of naproxen by coordination to zinc ion
Antimicrobial, cytotoxicity, molecular modeling and DNA cleavage/binding studies of zinc-naproxen complex: switching DNA binding mode of naproxen by coordination to zinc ion Open
The intercalation DNA binding mode of the naproxen, a non-steroidal anti-inflammatory drug, has been reported previously. In this study, calf thymus deoxyribonucleic acid (CT-DNA) binding of zinc-naproxen complex, [Zn(naproxen)2(MeOH)2], a…
View article: CCDC 1401341: Experimental Crystal Structure Determination
CCDC 1401341: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A theoretical investigation of the flurbiprofen methyl ester isomerization as the main step in the photopreparation of anti-inflammatory medicine (S)-flurbiprofen: A DFT study
A theoretical investigation of the flurbiprofen methyl ester isomerization as the main step in the photopreparation of anti-inflammatory medicine (S)-flurbiprofen: A DFT study Open
In order to investigate the isomerization and conversion mechanism of the advantageous and widely used nonsteroidal anti-inflammatory medicine flurbiprofen, the hybrid density functional theory was applied. According to the results, the re…
View article: A theoretical survey of the ability of nanocarbon layers to deliver anti-cancer drug temozolomide to the target cancer cells
A theoretical survey of the ability of nanocarbon layers to deliver anti-cancer drug temozolomide to the target cancer cells Open
Density functional theory with the basis set of 6-31+G(d) was used to investigate on the carbon nano layers, C(sp2), potential as a drug delivery system for transferring of anti-cancer drug temozolomide to the target tissue. In order to el…