Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI)

The structure of bis(2-phenylethylammonium) chromate (VI) (2phCr) was determined from X-ray diffraction data. The compound crystallizes in the monoclinic system (space group C2/c) with the lattice parameters: a = 38.136 (2) angstrom, b = 11.2334 (6) angstrom, c = 8.1643 (4) angstrom; beta = 98.480 (2) V = 3459.3 (3) angstrom(3) and Z = 8. The structure was solved from 3358 independent reflections with R = 0.034 and Rw = 0.1089. The structure consists of discrete anions (CrO42-) stacked in layers parallel to (b, c) plane at x = 1/4 and 3/4. These anions are connected to the 2-phenylethylammonium cations through N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, forming a two-dimensional arrangement. Crystal structure and spectroscopic studies are reported for the 2phCr. In addition, Hirshfeld surfaces and two-dimensional fingerprint plots estimate the intermolecular interactions accountable for the generation of crystal packing. Furthermore, the title compound was screened for antibacterial activities against five pathogenic strains namely: Escherichia coli ATCC 8739, Salmonella typhimurium ATCC 14028, Staphylococus aureus ATCC 6538, Enterococcus feacium ATCC 19434 and Streptocoque B (Sreptococcus agalactiae) and antifungal activities against a clinical strain called Candida albicans ATCC 10231, corroborating significant activity. In silico investigation of bioactivity of 2phCr was performed via molecular docking analysis with four types of secreted aspartic proteinases (SAP, SAP1, SAP3, and SAP5) from Candida albicans to explore the antifungal properties in comparison to behavior of known antifungals used to treat Candida albicans, and with three types of beta-ketoacyl acyl carrier protein synthase enzymes (KAS I (FabB), KAS II (FabF) and KAS III (FabH)) from Escherichia coli in comparison with that of aminothiazole, thilactomycin, and cerulerin antimicrobials. In addition, the complete assignments for 2phCr are reported considering monodentate coordination for the chromate group. (C) 2019 Elsevier B.V. All rights reserved.