Syntheses, crystal structures, antioxidant, in silico DNA and SARS-CoV-2 interaction studies of triorganotin(IV) carboxylates

•Triorganotin(IV) carboxylate synthesis.•X-ray single crystal description.•In vitro antioxidant studies of the triorganotin(IV) carboxylate complexes.•DFT calculations.•DNA and SARS-CoV-2 interaction studies by molecular docking. Triorganotin(IV) carboxylate complexes R3SnL, where R = C4H9 (1), CH3...

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Bibliographic Details
Published in:	Journal of molecular structure 2021-06, Vol.1234, p.130190, Article 130190
Main Authors:	Ali, Tariq, Muhammad, Niaz, Ali, Zafar, Samad, Abdus, Ibrahim, Mohammad, Ikram, Muhammad, Rehman, Sadia, Shujah, Shaukat, Khan, Gul Shahzada, Wadood, Abdul, Ali, Saqib, Schulzke, Carola
Format:	Article
Language:	eng
Subjects:	Analysis Antioxidant Antioxidants Crystal structure Crystals Density functionals DFT DNA Genetic research Health aspects Iron compounds Molecular docking Organotin(IV) carboxylates SARS-CoV-2 Structure
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Summary:	•Triorganotin(IV) carboxylate synthesis.•X-ray single crystal description.•In vitro antioxidant studies of the triorganotin(IV) carboxylate complexes.•DFT calculations.•DNA and SARS-CoV-2 interaction studies by molecular docking. Triorganotin(IV) carboxylate complexes R3SnL, where R = C4H9 (1), CH3 (2) and L = 2-chlorophenyl ethanoate, were synthesized and characterized by elemental analysis, FT-IR, NMR (1H, 13C, 119Sn) and X-ray single crystal analysis. The solid state analyses confirmed a bridging bidentate coordination mode for the carboxylate ligand rendering the tin ion a penta-coordinated center in the synthesized complexes. NMR spectra revealed a change in the coordination number (5→4) for tin when in the solution. The structural geometry and the electronic properties of complexes were calculated by using the density functional theory (DFT) method at B3LYP level 6–31G(d, p) and Lanl2DZ basis sets. A fairly good agreement was found between the observed and theoretical bond length and bond angle values for the complex (1) and (2). The in vitro antioxidant potential of the complexes was investigated by DPPH, ferrous ion chelation, ferric ion reducing, total antioxidant and hydroxyl free radical scavenging assays. The nature of the tin bonded R groups has apparently a significant impact on the antioxidant activity of the complexes. Molecular docking studies suggest intercalation as possible mode of complex-DNA interactions. Docking studies also confirm that interactions of the two complexes with some active site residues of SARS-CoV-2 nucleocapsid protein and angiotensin-converting enzyme 2 (ACE2) are probable. [Display omitted]
ISSN:	0022-2860 1872-8014