DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site
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 perf...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Department of Chemistry, Universitas Gadjah Mada
2020-03-01
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| Series: | Indonesian Journal of Chemistry |
| Subjects: | |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/46375 |
| Summary: | 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. |
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| ISSN: | 1411-9420 2460-1578 |