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

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

Identyfikatory

DOI

10.2478/pjct-2021-0017

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

deoxycholic acid; complexes; ESR; TGA/DSC; molecular docking

• Wydawca: West Pomeranian University of Technology. Publishing House
• Czasopismo: Polish Journal of Chemical Technology
• Rocznik: 2021
• Tom: Vol. 23, nr 2
• Strony: 54--59
• Opis fizyczny: Bibliogr. 28 poz., rys., tab., wz.

Twórcy

autor

Refat Moamen S.

• Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia

autor

Bakare Safyah B.

• Faculty of Education, Shaqra University, Al Muzahimiyah, Shaqra, Riyadh Province, P.O. Box 205, Zip Code 11972, Kingdom Saudi Arabia

autor

Altalhi Tariq A.

• Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia

autor

Alam Kehkashan

• Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh, 202002, India

autor

Al-Hazmi Ghaferah H.

• Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh 11671, KSA

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).