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

Indonesian Journal of Chemistry (Mar 2020)

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

Affiliations

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

DOI: https://doi.org/10.22146/ijc.46375
Journal volume & issue: Vol. 20, no. 2
pp. 440 – 450

Abstract

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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.

Published in Indonesian Journal of Chemistry

ISSN: 1411-9420 (Print); 2460-1578 (Online)
Publisher: Department of Chemistry, Universitas Gadjah Mada
Country of publisher: Indonesia
LCC subjects: Science: Chemistry
Website: https://jurnal.ugm.ac.id/ijc/

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