Silica-supported Thionyl Chloride-assisted Synthesis and Bioassay of Novel Tetrazinan-3-thione and 3-Oxo-pyrazolidine-4-carbonitrile Derivatives of Steroids

A series of tetrazinan-3-thione and 3-oxo-pyrazolidine-4-carbonitrile derivatives of steroids（1-3） were synthesized with silica-chloride as a heterogeneous catalyst.The synthesized compounds 4-9 were obtained in substantial yields.In vitro evaluation of anticancer and antioxidant activity of the synthesized compounds was carried out via 3-（4,5-dimethylthiazol-2-yl）-2,5-diphenyltetrazolium bromide（MTT） and 1,1-diphenyl-2-picrylhydrazyl（DPPH）assays,respectively.Compound 6 exhibited promising anti-proliferative activity towards a panel of cancer cell lines.The significant activity of compound 6 was further ascertained on structural,molecular modelling and docking studies.This study may provide a valuable insight into the further design and development of more potent biologically active compounds.     

Computational and biological studies of novel thiazolyl coumarin derivatives synthesized through Suzuki coupling

The current investigation presents the synthesis, computational molecular-docking and biological activity studies of arylated thiazole coumarins. Aryl substituted thiazolyl coumarin derivatives were synthesized via Suzuki cross-coupling reaction. A detailed reaction condition optimization revealed that the Pd-PEPPSI-IPent precatalyst in only 2 mol% loading resulted in the desired product with high yield. The aim of this study was to examine the antimicrobial behavior of thiazole coumarin derivatives through in vitro and in silico studies. All the compounds showed activity against both antibacterial strains, Staphylococcus aureus and Escherichia coli, except 5d . Similarly, the compounds 5a , 5b , and 5d were found to be active against Trichoderma harzianum. The compound 5d of this series was found to have a higher activity with MIC 125 mg/ml against Trichoderma harzianum. Molecular studies showed the high activities of these compounds are due to the presence of strong H-bonding and π-π interaction with their respective targets. A good correlation was observed between computational and in vitro studies.