Synthesis, Characterization, Biological Activity and Molecular Docking Studies of Novel Organotin(IV) Carboxylates

Abstract

Four new carboxylates complexes with general formula R2SnL2 and R3SnL, where R = n-butyl (1, 3), methyl (2, 4) and L = 4-Chlorophenoxyacetate, were synthesized in significant yields. FT-IR analysis revealed a chelating (1 and 2) and a bridging bidentate (3 and 4) coordination modes for the carboxylate ligand in solid state which was further confirmed by the single crystal X-ray analysis of complex 4. The NMR data (1H, 13C and 119Sn) revealed a higher coordination number around the tin center in R2SnL2 (1 and 2) compared to R3SnL (3 and 4). A close matching was observed between the experimental and calculated structures (obtained at B3LYP/6-31G* + LANL2DZ basis set). Quantum chemical analysis indicates that the carboxylate moiety has the major contribution in the formation of filled and unfilled orbitals as well as in ligand to ligand intramolecular charge transfer during the electronic transitions. The cytotoxicity data of the screened compounds evaluated against lung cancer cell line (A549) and normal lung fibroblast cell line (MRC-5) revealed that 1, 3 and 4 have shown dose dependent cytotoxic effects while HL and 2 have shown steady and low cytotoxic activities. The antibacterial activity of complexes 1–4 is higher than that of HL. Molecular docking study showed an intercalation binding mode for complex 3 with DNA (docking score = −3.6005) involving four polar interactions. Complex 3 docking with tubulin (PDB ID 1SA0) with colchicine as a target protein resulted in three polar interactions (docking score −5.2957). Further, the docking analysis of the HL and 1–4 has shown an adequate interactions with the coronavirus SARS-CoV-2 spike protein, nucleocapsid protein and human angiotensin converting enzyme (ACE2).

Exploring the antimicrobial, antioxidant and cytotoxic activities of organyltellurium (IV) complexes incorporating 2‐hydroxy‐1‐naphthaldehyde schiff base ligand: Synthesis, spectroscopic investigations and theoretical studies

“…The microscopic images captured under the fluorescent inverted microscope are displayed in Figures 5 and 6. Also, the literature survey revealed that the synthesized compounds have remarkable cytotoxicity levels comparable with previously reported compounds 78,79 …”

“…Also, the literature survey revealed that the synthesized compounds have remarkable cytotoxicity levels comparable with previously reported compounds. 78,79…”

Modulation of MAPK/NF-κB Pathway and NLRP3 Inflammasome by Secondary Metabolites from Red Algae: A Mechanistic Study

“…All of the program’s other settings are left at their default values. PyMol pogroms and BIOVINA Discovery Studio Visualizer 4.0 were used to create visual representations of the docking data . The Grid parameters of each protein are listed in supplementary data.…”

Synthesis, characterization, biological studies and DFT study of Schiff Bases and their complexes derived from aromatic diamine compounds with cobalt (II)

“…The geometries of the Schiff base ligands and Co complexes were optimized by employing the B3LYP function. With regards to the Cu atom, the LANL2DZ basis set was employed, while for all the non-metal atoms, the 6-31+G (d,p) basis set was employed 21,22 . Calculation of the frequency was done based on this optimised geometry to ensure that the global minima lacked an imaginary frequency.…”