TY - JOUR ID - 107262 TI - Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Slassi, Siham AU - Zaki, Hanane AU - Amine, Amina AU - Yamni, Khalid AU - Bouachrine, Mohammed AD - LCBAE laboratory, CMMB, Faculty of Science, Moulay Ismail University, Meknes, Morocco AD - BEH Laboratory, Faculty of Science and Technics, Moulay Ismail University, Errachidia, Morocco AD - MCNS laboratory, CMC, Faculty of Science, Moulay Ismail University, Meknes, Morocco. MEM, ESTM, Moulay Ismail University, Meknes, Morocco Y1 - 2020 PY - 2020 VL - 8 IS - 3 SP - 457 EP - 469 KW - Imidazole KW - candida albicans KW - Molecular docking KW - binding mode DO - 10.22036/pcr.2020.211251.1706 N2 - Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four different Schiff bases ligands based on imidazole named L1-L4 has been reported by many authors. These compounds have been very studied especially their antifungal properties on an important fungal specie pathogenic for humans (Candida albicans). In this study, firstly the DFT quantum chemical calculations were performed on 4 structures based on Imidazole (L1, L2, L3 and L4) to determine their structural and electronic properties and to understand the correlation that exists between structure and their properties. In the second part, the molecular docking was carried out on the most and less active compounds (L1 and L4) with their targeted proteins to explain the origin of these in silico antioxidant properties and to examine the probable binding mode of the studied compounds with the corresponding amino acid residues of protein. The theoretical results were compared with experimental data. UR - https://www.physchemres.org/article_107262.html L1 - https://www.physchemres.org/article_107262_38a439338c618b94000aa43376a93fb6.pdf ER -