Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives

Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones

“…The stability and the chemical reactivity of bioactive compounds can be explained extensively via HOMO and LUMO orbitals and their energies [38] . Generally, a high value of E HOMO is related to the electron donor ability of the molecule [63] , while a higher value of the E LUMO is related to the molecule ability to accept electrons [64] . Fig.…”

Structure and surface analyses of a newly synthesized acyl thiourea derivative along with its in silico and in vitro investigations for RNR, DNA binding, urease inhibition and radical scavenging activities

“…The ground state geometry of compound (4) was optimized by DFT calculations using B3LYP functional and 6-31G (d, p) basis set. 30 Gaussian 09W software 31 was used for DFT calculations. Output check files were analyzed in Gauss View 6.0.…”

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

“…In the targeted compound, the bond length observed in C10 – C6, C2 – C11, C4 – Cl9, C3 – N12, H13 – N12, N12 – N20, N20 – C17, C14 – N29, H30 – 29N, C15 – N29, Cl52 – C48 and C51l – C38 are 1.76 (Å), 1.76 (Å), 1.75 (Å), 1.47 (Å), 0.99 (Å), 1.39 (Å), 1.29 (Å), 1.48 (Å), 1.00 (Å), 1.47 (Å), 1.75(Å) and 1.75 (Å) respectively. The bond angle in C10l – C6 – C1,C3 – N12 – H13, C4 – C3 – N12, H13 – N12 – N20, N12 – N20 – C17, C16 – C17 – N20, C18 – C14 – N29, C46 – C48 – C52l, C31 – C14 – N29, C44 – C48 – Cl52 and C36 – C38 – Cl51 are examined at 120.08°, 110.06°, 120.69°, 109.50°, 122.95°, 123.64°, 122.86°, 120.05°, 118.27°, 120.07° and 120.09° respectively whereas the dihedral angle at 8H – 5C – 6C – 10Cl, 4C – 5C – 6C – 10Cl, 2C – 1C – 6C – 10Cl, 12N – 3C – 2C – 11Cl, 33C – 36C – 38C – 51Cl, 3C – 12N – 20N – 17C, 12N – 20N – 17C – 18C, 15C – 16C – 17C – 20N, 5C – 4C – 3C – 12N, 4C – 3C – 12N – 20N, 14C – 18C – 17C – 20N, 30H – 29N – 14C – 31C, 54H – 15C – 29N – 30H and 54H – 15C – 29N – 14C are spotted at 0.72°, -0.72°, 179.14°, 1.20°, 179.85°, -158.91°, 171.01°, -164.78°, 178.49°, 147.47°, 137.76°, -172.39° and 68.27° respectively [47] , [48] , [49] . From the calculated geometrical parameters it is observed that the piperidine ring adopts chair conformation.…”