A series of 2 0 -substituted-3 0 -methylspiro[cyclohexane-1,7 0 -furo[3,2-g]chroman]-5 0 (7 0 H)-one, 5a-i and 7au have been synthesized using an eco-friendly approach to attain good yields in a shorter reaction time. The structures of novel compounds were characterized by IR, 1 H NMR, 13 C NMR and mass spectrometry analysis. All the synthesized compounds were evaluated for their biological activity. Compounds 5a, 5b, 5c, 5d, 5e, 7g, 7h, 7j, 7l, 7n and 7q were found to have better anti-inflammatory activity in the albumin denaturation technique. All compounds exhibited good antioxidant activity by DPPH radical scavenging assay and most compounds showed activity in a hydrogen peroxide assay. Molecular docking scores as well biological assays results suggested that compound 7h has better anti-inflammatory activity among the synthesized compounds.Scheme 2 Synthesis of compounds 7a-u.25712 | RSC Adv., 2017, 7, 25710-25724This journal is
A series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction energy. These novel molecules were designed by substituting the P 1 /P 1 positions (4 th and 7 th position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability, indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/K i ) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.