Design and Construction of Aroyl-Hydrazone Derivatives: Synthesis, Crystal Structure, Molecular Docking and Their Biological Activities.

Design and Construction of Aroyl-Hydrazone Derivatives: Synthesis, Crystal Structure, Molecular Docking and Their Biological Activities. Chem Biodivers. 2019 Sep 18;: Authors: Kumari P, Ansari SN, Kumar R, Saini AK, Mobin SM Abstract Here, we report synthesis and characterization of four new aroyl-hydrazone derivatives; L 1 -L 4 and their structural as well as biological activities have been explored. In addition to docking with Bovine serum albumin (BSA) and duplex DNA, the experimental results demonstrate the effective binding of  L 1 -L 4   with BSA protein and calf thymus DNA (ct-DNA) which is in agreement with the docking results. Further biological activities of  L 1 -L 4 have been examined through molecular docking with different proteins which are involved in the propagation of viral or cancer diseases.  L 1   shows best binding affinity with Influenza A virus polymerase PB2 subunit (2VY7) with binding energy -11.42 Kcal/mol and inhibition constant 4.23nM whereas  L 2   strongly bind with the hepatitis C virus NS5B polymerase (2WCX) with binding energy -10.47 Kcal/mol and inhibition constant 21.06nM. Ligand L 3   binds strongly with TGF-beta receptor 1(3FAA) and  L 4   with cancer-related EphA2 protein kinases (1MQB) with binding energy -10.61 Kcal/mol, -10.02 Kcal/mol and inhibition constant 16.67nM and 45.41nM respectively. The binding energies of L 1 -L 4 are comparable with binding energies of the...
Source: Chemistry and Biodiversity - Category: Biochemistry Authors: Tags: Chem Biodivers Source Type: research