Synthesis, crystal structure, DNA binding, and cleavage activity of butterfly-like 12-coordinate praseodymium(III) complex

<p>The present work demonstrates the structural characterization of the butterfly-like 12-coordinate praseodymium(III) complex with 2-formylpyridine acetylhydrazone (FPAH). The complex was crystallized in the monoclinic crystal system with space group <i>P</i>21/n. The X-ray diffraction analysis of the complex reveals twelve-coordinated distorted icosahedrons for the PrN₄O₈ chromophore defined by two neutral chelating FPAH ligands as well as three-coordinated NO₃ anions. The complex has a distorted icosahedral structure. The intermolecular interactions were supported by Hirshfeld surfaces and fingerprint plots. The absorption spectral titrations of the complex with CT-DNA reveal groove binding of the complex with DNA. The complex exhibited significant DNA cleavage activity in the absence of an oxidant.</p

Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7)

To produce Homoegonol and Egonol with high yields via a divergent synthetic method, we describe a novel and simple synthesis strategy. This method, which makes use of the adaptable Heck reaction, starts with commercially available 2-hydroxy-3-methoxybenzaldehyde, (3,4-dimethoxy-phenyl)methanol, and (benzo[d][1,3]dioxol-5-yl)methanol. When synthesising these important molecules, our approach offers improved efficiency, simplicity, and ease. The chemical structures of all the newly synthesized intermediates and products were elucidated by their IR, 1H &amp; 13C NMR and mass spectral data. Further DFT calculation was carried out at B3LYP/6–31 g++(d,p) level theory. ADME analysis represents synthesized drugs that show oral bioavailability and drug-like nature. Docking studies carried out against 6LU7, docking results represent the good interaction with Egonol and Homoegonol, binding energy is −10.16 kcal/mol for both Homoegonol and egonol