Synthesis and computational investigation of N,N-dimethyl-4-[(Z)-(phenylimino)methyl]aniline derivatives: Biological and quantitative structural activity relationship studies

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

“…These results may provide a clue to the interaction between these compounds and receptor sites in biological systems. 62…”

“…The normalized contact distance (dnorm) can be calculated using eqn (1) as follows: that are longer than the sum of van der Waals radii and blue areas show no interatomic contacts because of huge dnorm between surrounding atoms. [60][61][62] In this case, the intermolecular interaction between the crystal structures of the ligand and its Ni(II) and Cu(II) complexes was assessed using Hirshfeld surface analysis. The compounds' 3D Hirshfeld surface was mapped onto the dnorm shape index, as seen in Fig.…”

“…These results may provide a clue to the interaction between these compounds and receptor sites in biological systems. 62 Interaction energy topology network. The interaction energy topology network was generated using the Tonto method by calculating the wavefunction and producing the images for the free ligand and complexes in Fig.…”

Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors

“…18 ). The docking calculation was executed on the prepared ligand and the receptor using autodock vina [8] . The compound with lowest binding affinity value was subjected to ADMET for further investigation.…”

Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as Anti-Small Cell Lung Cancer Agents

“…For this study, a set of 14 tetrahydroquinoline derivatives obtained from Fathy et al (2020) as potential anti-EGFR agents with inhibitory activities (IC50) in μmol L -1 (Table 1) was investigated. All the studied compounds were optimized using Spartan 14 software (Waziri et al, 2023) to achieve a stable conformation with the least amount of energy. Molecular mechanics force field (Vanommeslaeghe et al, 2014) was used to remove the strain energy from the molecules, and density functional theory was used to execute the optimization using the standard 6-31+G* (d, p) basis set, which includes Becke's (1993) gradient, exchange correlation and the Yang et al (2005), Parr et al (1999)…”