Synthesis, crystal structure, Hirshfeld surface, DFT and docking studies of 4-[(5‑hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(phenyl)methyl]-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

“…(for 3b ), respectively. The calculated first order hyperpolarizability value is significantly higher than that of urea, which has been used as the reference value for many organic compounds [26] . Therefore, the high values of first order hyperpolarizability reveal that the synthesized spiro compounds 3a and 3b have efficient NLO behavior.…”

“…Unlike 3a , in compound 3b, sulphur atom in thiadiazole ring and amino group of acetylamino function show hydrogen bond with Phe140, and Glu166 residues. The interacting amino acid residues were compared with earlier [ 25 , 26 , 59 ], which showed that the residues His41 and Cys145 are the major catalytic active residues in 6LU7. Interestingly, lead compounds 3a and 3b exhibit similar binding affinity with His41 and Cys145 amino acid residues.…”

“…Molecular docking is the preliminary study in the drug designing, which help us to find the possible binding site between lead molecule and protein structure. For Covid-19, several docking studies have been reported to find potential antiviral drugs and vaccines [22] , [23] , [24] , [25] , [26] .…”