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

Khadidja Otmane Rachedi (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)
Rania Bahadi (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)
Mohamed Aissaoui (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)
Taibi Ben Hadda (Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah Almukkarramah, Saudi Arabia)
Billel Belhani (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)
Abdeslem Bouzina (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)
Malika Berredjem (Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modeling Group, Badji-Mokhtar - Annaba University, Box 12, 23000 Annaba, Algeria)

Indonesian Journal of Chemistry
Vol 20, No 2 (2020)

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.