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Paper | Regular issue | Vol 102, No. 10, 2021, pp.1949-1968
Published online, 29th July, 2021
DOI: 10.3987/COM-21-14503
Design and One-Pot Synthesis of Some New [3,5-Di(4’,5’-diphenyl-2’-substituted)-1H-imidazol-1-yl)]-1H-1,2,4-triazole Derivatives: in silico ADMET and Docking Study, Antibacterial and Antifungal Activities Evaluation

Nadia Hadhoum,* Fatima Zohra Hadjadj-Aoul, Smain Hocine, Souhila Bouaziz-Terrachet, Amar Abdoun, Nacera Seklaoui, Fella Boubrit, Wissem Abderrahim, and Lamine Redouane Mekacher

*Department of Pharmacie, University Mouloud mammeri, Tizi Ouzou, Algeria

Abstract

In this paper, a new series of some [3,5-di(4’,5’-diphenyl-2’- substituted)-1H-imidazol-1-yl)]-1H-1,2,4-triazole derivatives (C1-C9) were efficiently synthesized by a one-pot three component reaction via a coupling of benzil, aldehydes and 3,5-diamino-1,2,4-triazole and using ceric ammonium nitrate as a catalyst. The structures of the newly compounds were investigated by IR, 1H NMR, 13C NMR and UV-visible spectroscopy. The in vitro antibacterial and antifungal activities showed that the C9 is the most active compound. The C9 docking study revealed the best mode of binding in the active site of the cytochrome P450 lanosterol 14α-demethylase. All the synthesized compounds were predicted as non-carcinogens and demonstrated acceptable pharmacokinetic profile in blood brain barrier (BBB) and human intestinal absorption (HIA).