DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site
| Autor: | Khadidja Otmane Rachedi, Rania Bahadi, Mohamed Aissaoui, Taibi Ben Hadda, Billel Belhani, Abdeslem Bouzina, Malika Berredjem |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Indonesian Journal of Chemistry, Vol 20, Iss 2, Pp 440-450 (2020) |
| Druh dokumentu: | article |
| ISSN: | 1411-9420 2460-1578 |
| DOI: | 10.22146/ijc.46375 |
| Popis: | A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N-pharmacophore. Molecular docking study was performed in order to evaluate synthesized compounds their possible antifungal properties and their interactions in the binding site. Molecular docking studies revealed that the compounds 1a-1f have the potential to become lead molecules in the drug discovery process. The six compounds 1a–1f analyzed here were previously synthesized by our group. |
| Databáze: | Directory of Open Access Journals |
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