Synthesis, DFT calculations, drug-likeness properties and molecular docking studies of a new oxime and its Ni(II) and Co(II) complexes

Öz

In our study, the bidentate N-[(2E,3E)-3-{[(pyridin-4-yl)methyl]imino}butan-2-ylidene]hydroxylamine oxime ligand and its Ni(II) and Co(II) metal complexes were synthesized using a jacketed glass reactor, and structures were elucidated using some spectroscopic methods. LC/MS-MS and FT-IR spectra were investigated. The geometry of the optimized ligand was calculated by the DFT/B3LYP method at 6–31 G (d, p) levels. 13C-NMR and 1H-NMR chemical shift results, MEP maps, HOMO and LUMO gap energies, FT-IR spectra and geometric structure of the compound were characterized by the same method. It was shown that the experimental and theoretical calculations of 13C-NMR, 1H-NMR chemical shift results and FT-IR spectra were compatible with each other. Theoretical drug similarity studies were conducted for the synthesized molecules. Molecular docking studies have been used to elucidate the binding sites of molecules. The studies showed that the ligand molecule has high chemical stability.

Anahtar Kelimeler

• Oxime
• Ni(II) and Co(II) complexes
• Homonuclear complex
• DFT

Yeni oksim ve Ni(II), Co(II) komplekslerinin sentezi, DFT hesaplamaları, ilaç benzerlik özellikleri ve moleküler docking çalışmaları

Öz

Çalışmamızda bidentat N-[(2E,3E)-3-{[(piridin-4-il)metil]imino}bütan-2-iliden]hidroksilamin oksim ligandı ve Ni(II) ve Co(II) metal kompleksleri ceketli cam reaktör kullanılarak belirlenen sıcaklıklarda sentezlendi ve yapıları bazı spektroskopik yöntemlerle aydınlatıldı. LC/MS-MS ve FT-IR spektrumları incelendi. Optimize edilmiş ligandın geometrisi 6–31 G (d, p) seviyelerinde DFT/B3LYP yöntemi ile hesaplandı. 13C-NMR ve 1H-NMR kimyasal kayma sonuçları, MEP haritaları, HOMO ve LUMO boşluk enerjileri, FT-IR spektrumları ve bileşiğin geometrik yapısı aynı yöntemle karakterize edildi. 13C-NMR, 1H-NMR kimyasal kayma sonuçları ve FT-IR spektrumlarının deneysel ve teorik hesaplamalarının birbiriyle uyumlu olduğu gösterildi. Sentezlenen moleküller için teorik ilaç benzerliği çalışmaları yapıldı. Moleküllerin bağlanma yerlerinin aydınlatılmasında moleküler kenetleme çalışmaları kullanıldı. Yapılan çalışmalar ligand molekülünün yüksek kimyasal kararlılığa sahip olduğunu göstermiştir.

Anahtar Kelimeler

• Oksim
• Ni(II) ve Co(II) kompleksleri
• Homonükleer kompleks
• DFT

Kaynakça

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