Design, Synthesis, Molecular Modeling, <i>In Silico</i> ADME Studies and Anti-HIV-1 Assay of New Diazocoumarin Derivatives
| Author | Zeynab Alimi Livani | en |
| Author | Mahdieh Safakish | en |
| Author | Zahra Hajimahdi | en |
| Author | Sepehr Soleymani | en |
| Author | Rezvan Zabihollahi | en |
| Author | Mohammad Reza Aghasadeghi | en |
| Author | Eskandanr Alipour | en |
| Author | Afshin Zarghi | en |
| Issued Date | 2018-12-31 | en |
| Abstract | Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV integrase showed similar binding modes to HIV-1 integrase inhibitors. On the basis of these data, nitrogen atoms of 1,3,4-oxadiazole ring have been involved in the Mg2+ chelation and 4-chlorobenzyl group occupies the same position as 4-flourobenzyl group of raltegravir in the active site. In addition, in silico ADME assay demonstrated favorable physicochemical properties for the new designed compounds. Thus, synthesized structures could be introduced as a novel template for designing safe anti-HIV compounds with integrase inhibitory potential. | en |
| DOI | https://doi.org/10.22037/ijpr.2018.2376 | en |
| Keyword | Anti-HIV | en |
| Keyword | Diazocoumarin | en |
| Keyword | 1 | en |
| Keyword | 3 | en |
| Keyword | 4-Oxadiazole | en |
| Keyword | Synthesis | en |
| Keyword | Docking | en |
| Keyword | ADME | en |
| Publisher | Brieflands | en |
| Title | Design, Synthesis, Molecular Modeling, <i>In Silico</i> ADME Studies and Anti-HIV-1 Assay of New Diazocoumarin Derivatives | en |
| Type | Original Article | en |