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

Abstract

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) Å, b = 11.2334(6) Å, c = 8.1643(4) Å; β = 98.480(2) V= 3459.3(3) Å 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 (CrO 4 2-) 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…O and C-H…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 β-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.

DFT study of species derived from the narcotic antagonist naloxone

“…The natures of the reached stationary points for those three structures were checked with the vibrational frequencies. The atomic charges, molecular electrostatic potentials, bond orders and topological properties were obtained with the versions 3.2 of NBO and AIM2000 programs [44,45] while the frontier orbitals and some descriptors [31][32][33][34][35][36][37][38][39][40] were used to predict kinetics stabilities, reactivities and behaviours in both media. Vibrational analyses for the three species of naloxone were performed computing the harmonic force fields with the scaled mechanical force field (SQMFF) methodology and the version 7.0 of Molvib program [27][28][29] by using the normal internal coordinates and transferable scaling factors.…”

“…Reactivities of different species are predicted by using the gap values calculated from the molecular frontier orbitals, as suggested by Paar and Pearson [31] while the predictions of its behaviours are performed with some important descriptors by using equations recommended in the literature [32][33][34][35][36][37][38][39][40]. Here, the HOMO, LUMO and energy band gaps for the three species of naloxone in both media were calculated with the B3LYP/6-31G* method and the results are presented in Table 9.…”

“…Here, the HOMO, LUMO and energy band gaps for the three species of naloxone in both media were calculated with the B3LYP/6-31G* method and the results are presented in Table 9. In the same Table are summarized the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S), global electrophilicity index (ω) and global nucleophilicity index (E) descriptors [32][33][34][35][36][37][38][39][40]. Note that the equations used to calculate the descriptors are also presented in that table.…”

“…Besides, the scaled quantum mechanical force field (SQMFF) method and the Molvib program [27][28][29] were employed to perform the complete vibrational assignments of its experimental available infrared, attenuated total reflectance (ATR) and Raman spectra [30]. Reactivities and behaviours of three species of naloxone were also predicted by using the frontier orbitals and equations available from the literature [31][32][33][34][35][36][37][38][39][40]. The predicted properties for naloxone in both media were compared with those published for other alkaloids [1][2][3][4][5][6][7].…”

Investigating the behaviors of corticosterone hormone in different solvents by using DFT calculations and experimental data

“…Reasonable correlations were found among the predicted IR, Raman and UV spectra with the corresponding experimental ones [56]. The calculations of gap values [54] and some descriptors were performed, as suggested by Parr and Pearson [59][60][61][62][63][64][65][66][67][68], because the prediction of reactivities and behaviours in the three media are of interest for this hormone with anti-inflammatory and immunosuppressive properties [20,21,23,27,[30][31][32][35][36][37][39][40][41][42][43][44].…”