Molecular structure,spectroscopic, electronic and physicochemical properties of 7,8-dihydroxyflavone hydrate compound using first theory principle

The present investigation involves the structure-based drug design and the functional evaluation of flavone based compound that can be utilized for breast cancer therapy, and it provides a way to create platforms for chemotherapy of breast cancer treatments. The 7,8-dihydroxyflavone hydrate (7DHFH) molecule was structurally characterized by spectroscopic techniques such as FT-IR/Raman, and EPR spectral analysis, which were compared with the DFT methods using Gaussian09 software packages. The complete assignments of the fundamental vibrational modes were obtained using potential energy distribution.The DFT results show a good agreement with the all experimental results. A DFT study on frontier molecular orbital analysis is used to calculate the HOMO- LUMO energies and charge transfer or conjugative interaction taking place within the molecular system and also other molecular parameters, viz. chemical hardness, softness, ionization potential, electron affinity, electrophilicity index, and electronegativity. Furthermore, the drug likeness properties were also calculated, thus allowing us to identify the present compound as a potential anticancer agent. Molecular docking results revealed the bioactive candidate displayed the best free-energy score towards the target proteins through forming strong hydrogen bonds with the amino acid residues. Finally, the cytotoxic activity of the 7DHFH confirms the anticancer activity against human breast cancer cell lines by MTT assays.     

Proton-transfer salts of diphenylphosphinic acid with substituted 2-aminopyridine: crystal structure,spectroscopic and DFT studies

Three proton-transfer salts of diphenylphosphinic acid (DPPA) with 2-amino-5-(X)-pyridine (AMPY, X = Cl, CN or CH₃), namely, 2-amino-5-chloropyridinium diphenylphosphinate, C₅H₆ClN₂⁺·C₁₂H₁₀O₂P⁻ ( 1 , X = Cl), 2-amino-5-cyanopyridinium diphenylphosphinate, C₆H₆N₃⁺·C₁₂H₁₀O₂P⁻ ( 2 , X = CN), and 2-amino-5-methylpyridinium diphenylphosphinate, C₆H₉N₂⁺·C₁₂H₁₀O₂P⁻ ( 3 , X = CH₃), have been synthesized and characterized by FT–IR and ¹H NMR spectroscopy, and X-ray crystallography. The crystal structures of compounds 1 – 3 were determined in the space group P for 1 and 2 , and C2/c for 3 . All three compounds contain N—H…O hydrogen-bonding interactions due to proton transfer from the O=P—OH group of DPPA as donor to the pyridine N atom of AMPY as acceptor. The proton transfer of compounds 1 – 3 was also verified by ¹H NMR and FT–IR spectroscopy. The stoichiometry of all three proton-transfer salts was determined to be 1:1 and the Benesi–Hildebrand equation was applied to determine the formation constant (K_CT) and the molar extinction coefficient (ϵ_CT) in each case. Theoretical density functional theory (DFT) calculations were performed to investigate the optimized geometries, the molecular electrostatic potentials (MEP) and the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) of all three proton-transfer salts. The results showed good agreement between the experimental data and the DFT computational analysis.