Toward a treatment of antibacterial and antifungal infections: Design, synthesis and in vitro activity of novel arylhydrazothiazolylsulfonamides analogues and their insight of DFT, docking and molecular dynamic simulations

Silybin phytosome attenuates cerebral ischemia‐reperfusion injury in rats by suppressing oxidative stress and reducing inflammatory response: In vivo and in silico approaches

“…SIB formed two conventional hydrogen bonds [ 34–37 ] with THR163, LEU167, six hydrophobic interactions with LEU122, ILE123, PHE170, PHE94, GLU95, ILE36, showed a binding energy −7.3 kcal/mol and an inhibition constant 16.17 µM with IL‐6 (Table 4, Figure 8C,D). Thalidomide formed two conventional hydrogen bonds with THR163, LEU167, one hydrophobic interaction with LEU 115, which showed binding energy of −7.4 kcal/mol and has an inhibition constant of 3.78 µM with IL‐6.…”

“…This suggests that SIBP possesses significant neuroprotective properties in ischemic animals. SIB formed two conventional hydrogen bonds [34][35][36][37] with THR163, LEU167, six hydrophobic interactions with LEU122, ILE123, PHE170, PHE94, GLU95, ILE36, showed a binding energy −7.3 kcal/mol and an inhibition constant 16.17 µM with IL-6 (Table 4, Molecular docking studies revealed that SIB formed stable hydrogen bonds with the active site residues of TNF-α (LEU120, GLY121, and LEU157) and IL-6 (LEU167, THR163, and ILE166). SIB formed acceptable interactions with TNF-α and IL-6 when compared to the marketed anti-inflammatory drug thalidomide.…”

Synthesis, structural elucidation, and density functional theory investigation of new mononuclear Fe(III), Ni(II), and Cu(II) mixed‐ligand complexes: Biological and catalase mimicking activity exploration

“…Biological activity of molecules can be evaluated through experimental and computational correlation. [ 63–65 ] The aim of the present SAR analysis is to correlate the experimental biological activity of the titled compounds and other different compounds against E. coli (G − ) with their calculated chemical descriptors, [ 31–33,37,42–45 ] Table S6, to build the SAR model, MIC = −421.23–10.53 ∆E − 44.70 σ + 73.13 ω − − 91.31 ω + + 639.47 Nu + 57.14 Δ N max .…”

“…These factors are defined in the final SAR relation. The theoretical correlation formula (SAR model) was derived for the biological activity for the E. coli (G À ) (Equation 1), by correlating the practical data of the titled compounds compared with many other different compounds from literature survey, [31][32][33]37,[42][43][44][45] Table S6, in order to build the SAR model.…”

“…Biological activity of molecules can be evaluated through experimental and computational correlation. [63][64][65] The aim of the present SAR analysis is to correlate the experimental biological activity of the titled compounds and other different compounds against E. coli (G À ) with their calculated chemical descriptors, [31][32][33]37,[42][43][44][45] For investigation of the validity of derived SAR model, the calculated biological data were compared with the practical values, Table S6, which showed well agreement. Additionally, a cross-validation squared coefficient, Q 2 , [31] was calculated for evaluation the prediction power of the proposed model.…”