Crystal growth, morphological, mechanical, spectroscopic studies, optical properties, molecular docking, ADME/T, Hirshfeld surfaces analysis and theoretical calculations of hybrid organic-inorganic phosphate compound

Rafik A., TÜZÜN B., Zouihri H., EL Ammari L., Safi Z. S., Wazzan N. A., ...Daha Fazla

Inorganic Chemistry Communications, cilt.160, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 160
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1016/j.inoche.2023.111828
  • Dergi Adı: Inorganic Chemistry Communications
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, DIALNET
  • Anahtar Kelimeler: Crystal structure, DFT calculations, Hirshfeld surface analysis, Hybrid organic-inorganic, Molecular docking
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Molecular organic–inorganic single crystals of 4-carboxyanilinium dihydrogenphosphate [4-CADP] have been grown by the slow evaporation technique. The crystal structure was re-investigated by single-crystal X ray diffraction (SCXRD) analysis without signifiant differences from the previous study. 3D Hirshfeld surface and 2D fingerprint plot studies were performed to understand the intermolecular interactions of the 4-CADP crystal in graphical representation. Functional groups identification was studied with FT–IR spectroscopy. High transparency and a wide band gap of 5.44 eV were observed with UV–Vis spectroscopy. Geometrical structure of the 4-CADP compound was performed using the Density Function Theory (DFT) method at the B3LYP/3-21G and PBEPBE/3-21G levels of theory, along with the HF/3-21G basis set. The equilibrium geometry, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and molecular electrostatic potential map (MEP) were also calculated and presented. MEP a visual representation of the chemically active sites and comparative reactivity of atoms. Results revealed O[sbnd]H⋯O and N[sbnd]H⋯O contacts have the largest impact the Hirshfeld surface. The mechanical properties of the 4-CADP crystal were studied experimentally Vicker's microhardness technique, which revealed that the grown crystal belonged to the softer category. 4-CADP crystal void estimation reveals the mechanical strength and porosity of the material. Last, it was tried to compare the biological activities of the studied hybrid molecule against enzymes: the crystal structure of acetylcholinesterase (AChE) (PDB ID: 4M0E), the crystal structure of butyrylcholinesterase (BChE) (PDB ID: 5NN0), crystal structure of alpha-galactosidase (α-Gly) (PDB ID: 1T0O), crystal structure of human carbonic anhydrase I (hCA I) (PDB ID: 2CAB), and the crystal structure of human carbonic anhydrase II (hCA II) (PDB ID: 5AML). Afterwards, ADME/T analysis was performed to predict the effects of molecules on human metabolism.