Cu(II)(PhOMe-Salophen) Complex: Greener Pasture Biological Study, XRD/HAS Interactions, and MEP

PhOMe-salophen (1b) (salophen is N,N-bis(salycilidene)-1,2-phenylenediamine with two tert-butyl on each ring) and Cu(II) complex (1c) have been synthesized characterized using various tools, including X-ray diffraction for the Cu(II)-complex (1c, C43H52CuN2O3)). The copper has obtained by Cu2+ templated approach 1b. in reasonably high yield a mixture of Schiff-base, 1a, Pd(OAc)2, PPh3, Na2CO3, 4-methoxyphenylboronic acid benzene. We focus this research work electronic structural properties Cu–Schiff base complex. tetra-coordinate τ4 index was calculated, indicating almost perfect square planner agreement results. MEP reveals maximum positive regions 1/-associated azomethine methoxyphenyl C–H bonds an average value 0.03 a.u. Hirshfeld surface analysis (HSA) also studied to highlight significant inter-atomic contacts their percentage contribution through 2D Fingerprint plot. In fair comparative molecular docking study, 1b 1c were docked together N-[{(5-methylisoxazol-3-yl)-carbonyl}alanyl}-l-valyl]-N1-((1R,2Z)-4-(benzyloxy)-4-oxo-1-[{(3R)-2-oxopyrrolidin-3-yl}methyl]but-2-enyl)-l-leucinamide, N3 against main protease Mpro, (PDB code 7BQY) same parameters conditions. Interesting here use free energy, silico, approach, which aims rank our molecules respect well-known inhibitor, N3. binding scores 1b, 1c, are –7.8, –9.0, –8.4 kcal/mol, respectively. These preliminary results propose that ligands deserve additional study context possible remedial agents COVID-19.