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Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical applications
被引:81
作者:
Abu-Dief, Ahmed M.
[1
,2
]
Alotaibi, Nouf H.
[3
]
Al-Farraj, Eida S.
[4
]
Qasem, Hamza A.
[1
]
Alzahrani, Seraj
[1
]
Mahfouz, Metwally K.
[5
]
Abdou, Aly
[2
]
机构:
[1] Taibah Univ, Coll Sci, Chem Dept, POB 344, Madinah, Saudi Arabia
[2] Sohag Univ, Fac Sci, Dept Chem, Sohag 82534, Egypt
[3] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia
[4] Imam Mohammad Ibn Saud Islamic Univ IMSIU, Coll Sci, Dept Chem, Riyadh 11623, Saudi Arabia
[5] Agr Res Ctr, Anim Hlth Res Inst, Dept Biochem, Sohag Branch, Sohag, Egypt
关键词:
Adenine Schiff base ligand;
Metal complexes;
DFT;
Docking;
Antimicrobial;
Cytotoxicity;
Antioxidant;
ORBITAL DRIVEN REACTIONS;
METAL-COMPLEXES;
AB-INITIO;
SCHIFF-BASES;
ANTIMICROBIAL ACTIVITY;
DNA INTERACTION;
X-RAY;
BINDING;
PARAMETERS;
ANTIFUNGAL;
D O I:
10.1016/j.molliq.2022.119961
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Coordination compounds of Ag(I), Cu(II), Ni(II), Fe(III) and VO (II) ions were synthesized from the ligand 2-(((9H-purin-6-yl)imino)methyl)-4-bromophenol (ABS). Microanalysis, magnetic susceptibility, infrared spectroscopy, ?(m) calculation, and thermal analysis were utilized to inspect the structure of the investi-gated complexes. As per the data collected, the constitution of the 1:1 cation-adenine imine ligand was found for ABSVO, ABSNi, ABSCu, ABSAg and 1:2 for ABSFe complex. The structural formula for the examined compounds was refined using DFT simulations. The DFT/B3LYP approach was used to calculate the energy gaps and other critical theoretical factors. Moreover, the experimental behavior of the described molecules towards Escherichia coli's glucosamine-6-phosphate synthase (PDB ID: 2vf5), Aspergillus flavus' urate oxidase (PDB ID: 3cku), and the breast cancer oxidoreductase receptor site was rationalized using molecular docking (PDB ID: 3HB5). The hydrogen bonding energies of docked specific receptors were estimated and examined. Furthermore, the inspected metal chelates were subjected to in vitro antibacterial, antifungal, antioxidant and cytotoxicity studies. ABSCu complex showed signif-icant cell growth inhibition activity (IC50 = 5.04 +/- 0.07 lg/mL), even higher than the standard anticancer drugs; cisplatin (IC50 = 5.71 +/- 0.55 lg/mL) versus breast carcinoma cells. (C) 2022 Published by Elsevier B.V.
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