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.

Keywords:

• Ru complexes
• HAS
• Bcl-2
• pancreatic model
• antimicrobial

Acknowledgements

Additionally, D.Ć. thanks Johannes Endres, TH Nürnberg for technical support, Prof. Tim Clark and Prof. Petra Imhof for hosting this work at the CCC and the Regionales Rechenzentrum Erlangen (RRZE) for a generous allotment of computer time.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors would like to express their gratitude to the Ministry of Science, Technological Development, and Innovation of the Republic of Serbia (Agreement No. 451-03-47/2023-01/200378 and Agreement No. 451-03-47/2023-01/200122) for financial support.