Spectral characterization, CT-DNA binding, DFT/B3LYP, molecular docking and antitumor studies for new nano-sized VO(II)-hydrazonoyl complexes

Abstract

New hydrazonoyl chloride derivatives were prepared and characterized. Their VO(II) complexes were isolated after adjusting reaction medium to slightly basic by 0.5g acetate. Neutral tridentate mode is a general coordination feature of ligands towards binuclear VO(II) atoms. Square pyramidal is a proposed configuration for all complexes. XRD and SEM analysis offer an assertion about the presence of all compounds excellently in nano-scale for well crystals. TGA and DTA analysis reflect low thermal stability for crystals occluded with water molecules as well as kinetic parameters clarify rigidity of coordination spheres. Molecular modeling using Gaussian09 software was implemented through DFT/B3LYP method by definite base sets. The best configurations were extracted and essential parameters were calculated over visualized structures. Log P was calculated for all hydrazonoyl derivatives and offering distinguish biological feature of HL3. Docking process was executed using AutoDock tools 4.2 over 1sm3, 4uy9 and 5j6a protein receptors (breast, colon and liver cancers, respectively) beside 2ki2 for DNA. This study was concerned to make matching with biological investigation intended in the study. The best interaction was recorded with 1sm3 and 2ki2 receptors. Antitumor activity was screened for all compounds by a comparative view over breast, colon and liver carcinoma cell lines. IC50 values represent promising efficiency of most tested compounds against breast, colon and liver carcinoma cell lines. The binding efficiency of ligands towards CT-DNA was tested. Binding constant (Kb) values are in agreement with electron drawing character for p-substituent which offer high Kb values. Also variable Hammett's relations were drawn.