Bioinorganic interest on Co(II) and Zn(II) complexes of pyrrole-based surfactant ligand: Synthesis, characterization, and in silico-ADME study

This study aimed to design and develop surfactant-incorporated drugs to address the issues related to their antibacterial properties and drug delivery systems. Herein, a Schiff base ligand (HL), (E)-N-((1H-pyrrol-3yl)methylene)dodecan-1-amine, and its two metal complexes [[Co(HL)2.2H2O] Cl2.H2O]] (1) and [[Zn(HL)2.Cl] Cl.3H2O]] (2) was synthesized from the seed compounds laurylamine (LA) and pyrrole-3-carboxaldehyde (P3C) by a wet chemical method. They were fully characterized by elemental microanal-ysis, FT-IR, 1 H, 13 C NMR, ESI-MS, MALDI-TOF-MS, and UV-visible spectroscopy. Characterization was fur-ther accomplished by magnetic moment measurements, powder X-ray diffraction (PXRD), and thermo gravimetric (TGA/DTA) analyses. Based on the executed data, an octahedral geometry was proposed for complex 1 and distorted trigonal bipyramidal geometry for complex 2. This was further authenticated by running the MM2 function in the CsChemOffice Ultra 16 programs to achieve minimum energy. The elec-trolytic nature of the prepared compounds was evaluated using conductivity measurements. The critical micelle concentration (CMC) values of the complexes were obtained from a graphical plot of concentra-tion versus specific conductivity. The Kirby-Bauer paper disk diffusion technique was used to explore the antibacterial activity of the synthesized compounds. Moreover, the metal complexes exhibited remark-able antibacterial activities. These were further quantified using minimum inhibitory concentration (MIC) tests. An in silico ADME study was conducted to predict the drug-likeliness properties of all synthesized compounds.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This study aimed to design and develop surfactant-incorporated drugs with improved antibacterial properties and drug delivery systems. A Schiff base ligand and its two metal complexes were synthesized and fully characterized. The complexes showed remarkable antibacterial activities and their drug-like properties were predicted through in silico ADME study.