In silico and in vitro biological evaluation: distribution of Ru(III) Schiff base complexes through the pancreatic 3D model and immersed blood vessel network

Abstract

In this study, we describe the in vitro antimicrobial activity of newly synthesized Ru(III)-Schiff base complexes, [Ru(L)Cl(H2O)], where L = bis(acetylacetone)ethylendiimine (acacen, 1), bis(benzoylacetone)ethylendiimine (bzacen, 2), (acetylacetone)(benzoylaceton)ethylendiimine (acacbzacen, 3), bis(acetylacetone) propylendiimine (acacpn, 4), bis(benzoylacetone)propylendiimine (bzacpn, 5) or (acetylacetone) (benzoylaceton)propylendiimine (acacbzacpn, 6), against Bacillus subtilis, Staphylococcus aureus, Proteus mirabilis, Klebsiella pneumoniae, Escherichia coli, Fusarium solani, Trichoderma viride, Penicillium italicum, Mucor mucedo, and Aspergillus niger. The best antibacterial activity was displayed against Staphylococcus aureus for 5 and 6 with MIC of 0.014 mg/mL, while the highest antifungal activity was obtained for 5 against Penicillium italicum and Aspergillus niger (MIC of 0.234 mg/mL). In continuation of our previous study, the diffusion process of Ru(III) complexes within the pancreatic 3D model and immersed blood vessel network was monitored by comparative analysis. Furthermore, a molecular docking investigation of 1-6 with human serum albumin (HSA) was conducted and the affinity of HSA to accommodate 1-6 in a subdomain IIA follows the order 5 > 6 ≥ 2 > 3 > 4 > 1. Finally, all selected complexes exhibit marginally similar binding affinities to the protein Bcl-2.