Biologically potent organotin(iv) complexes of N-acetylated β-amino acids with spectroscopic, X-ray powder diffraction and molecular docking studies

利用光谱学、X射线粉末衍射和分子对接研究了具有生物活性的N-乙酰化β-氨基酸有机锡(IV)配合物。

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Abstract

Twelve novel organotin(iv) complexes (1-12) of N-acetylated β-amino acids (L(1)-L(8)) were synthesized and characterized by elemental analysis, FTIR, multinuclear ((1)H, (13)C, (119)Sn) NMR, EI-MS and powder XRD techniques. The XRD results determined lattice parameters, average particle size, and intrinsic strain and confirmed the crystalline nature of complexes as face centered cubic phases. Molecular docking analysis using a catalytic pocket of the α-glucosidase enzyme indicated that most of the compounds displayed a well-fitted orientation and occupied important amino acids in the enzyme's catalytic pocket. Furthermore, in vitro α-glucosidase inhibitory activity results revealed that L(1) and complexes 4, 6 and 10 showed the highest activity with IC(50) values of 21.54 ± 0.45, 37.96 ± 0.81 and 35.20 ± 1.02, respectively, compared to standard acarbose with an IC(50) value of 42.51 ± 0.21. In addition, in vivo antidiabetic activity of selected compounds using alloxan induced diabetic rabbits showed that L(4) and complexes 4, 6, 10, 12 showed significant activities like standard metformin. Anti-bacterial activity against the selected Gram-positive and Gram-negative bacterial strains has the following order Escherichia coli > Pseudomonas aeruginosa > Staphylococcus aureus > Bacillus subtilis. Similarly, antioxidant activity by the DPPH scavenging method was also studied with following results: triorganotin > diorganotin > ligands.

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