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Synthesis and spectroscopic interpretations of Co(II), Ni(II) and Cu(II) decxycholate complexes with molecular docking of COVId-19 protease

Refat Moamen S., Bakare Safyah B., Altalhi Tariq A., Alam Kehkashan, Al-Hazmi Ghaferah H.

Polish Journal of Chemical Technology

2021

Vol. 23, nr 2

54--59

Co(II), Ni(II) and Cu(II) decxycholate complexes are interesting due to their biologically active and deliberate interest in the research due to their coordination properties. The microanalytical ‘elemental analysis’, molar conductivity, (infrared and Raman) spectroscopy, thermal analyses (TGA/DSC), UV-vis spectra, and ESR for copper(II) decxycholate complex investigations were performed in the structural assignments of Co(II), Ni(II) and Cu(II) decxycholate complexes. Reaction of the sodium deoxycholate ligand (C24H39O4Na) with three transition metal ions form the complexes of formulae, [M(C24H39O4)2(H2O)2] . xH2O where M = Co(II), Ni(II) and Cu(II) where x = 2 for Cu(II) and x = 4 in case of M = Co(II) or Ni(II) metal ions. The FTIR spectra of the complexes show that decxycholate molecule is present as bidentate ligand. Molecular docking utilizing to additionally examine the interaction of COVID-19 (6LU7) with different complexes of deoxycholic acid with Co(II), Ni(II) and Cu(II). Furthermore, in the case of Co(II) deoxycholate complex, the probe is surrounded by amino residues Met235, Pro241, Glu240, Pro108, Gln110, Phe294, and Ile152. The probe molecule of Ni(II) deoxycholate complex is sited close to amino acids Tyr126, Tyr239, Leu287, Leu272, and Lys137. For, Cu(II) deoxycholate complex, the residues of amino acids comprise of Pro132, Pro108, Gln110, Gly109, Ile200, Asn203, Val202, His246, Pro293 and Tyr154. The binding energy was determined from the docking reads for Co(II)–6LU7, Ni(II)–6LU7 and Cu(II)–6LU7 deoxycholate compounds were found to be −446.99, −500.52, −398.13 kcal mol−1 individually.

Hydrolysis and oxidation of 3[alfa],12[alfa]-diacetoxy-24,24-diphenyl-5ß-chol-23-ene and its derivatives

Mazurkiewicz W., Bartusik D.

Polish Journal of Applied Chemistry

2003

Vol. 47, nr 4

231-238

The paper presents the syntheses of six compounds obtained from 3a,12a-diacetoxy-24,24-diphenyl-5b-chol-23-ene substrate. The substrate and products of its hydrolysis were oxidized to nordeoxycholic acid and oxo derivatives. In all cases the reaction yields were above 60%. All the compounds, particularly the derivatives of nordeoxycholic acid, are suitable starting materials for further syntheses of steroid derivatives and are potential fungicides or sorption promotors.

W pracy przedstawiono drogę syntezy sześciu związków opartych na wyjściowym substracie 3a,12a-diacetoksy-24,24-difenylo-5b-chol-23-enie Produkty hydrolizy oraz substrat wyjściowy poddano utlenianiu dwiema metodami pozwalającymi na uzyskanie pochodnych kwasu nordeoksycholowego oraz pochodnych okso. We wszystkich przypadkach wydajność reakcji przekraczała 60%. Wszystkie te związki mogą być potraktowane jako wstęp do dalszych syntez pochodnych steroidowych, lub też mogą być przetestowane (przede wszystkim pochodne kwasu nordeoksycholowego) w badaniach farmakologicznych jako środki przeciwgrzybiczne lub promotory sorpcji.