DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site

Khadidja Otmane Rachedi; Rania Bahadi; Mohamed Aissaoui; Taibi Ben Hadda; Billel Belhani; Abdeslem Bouzina; Malika Berredjem

doi:10.22146/ijc.46375

DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site

https://doi.org/10.22146/ijc.46375

Khadidja Otmane Rachedi⁽¹⁾, Rania Bahadi⁽²⁾, Mohamed Aissaoui⁽³⁾, Taibi Ben Hadda⁽⁴⁾, Billel Belhani⁽⁵⁾, Abdeslem Bouzina⁽⁶⁾, Malika Berredjem^(7*)

(1) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(2) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(3) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(4) Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah Almukkarramah, Saudi Arabia
(5) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(6) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(7) Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria
(*) Corresponding Author

Abstract

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.

Keywords

oxazaphosphinane; DFT; Petra/Osiris/Molinspiration (POM) analyses; molecular docking

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DOI: https://doi.org/10.22146/ijc.46375