Pharmaceutical manifestation of Knoevenagel condensed metal (II) complexes through virtual, in vitro and in vivo assessments

Abstract

Sulphur containing compounds possess a great deal of interest due to wide range of beneficial activities towards biotic species. This work also deals with the study of biological examination of newly synthesized sulphur containing Cu(II) and Zn(II) complexes derived from (E)-4-(phenylimino)-3-((E)-1-(phenylimino)ethyl)pent-2-ene-1-thiol Schiff bases. Moreover, the DNA nuclease efficiency of the synthesized metal complexes is studied by UV absorption studies, Fluorescence studies, Viscosity and CV titrations which confirm the intercalative mode of binding. Pharmacokinetic studies and drug like activity of these compounds are screened with the help of SWISS ADME online freeware. Their morphological nature is corroborated by various spectral techniques. Optimized geometry and biologically accessible nature of the synthesized compounds are investigated by Gaussian 09 W software. Interestingly, molecular docking studies are carried out against cancer DNA and 6J10 cancer cell. Anti–inflammatory and in vitro antioxidant activities have been studied to validate the theoretical prediction. Based on these preliminary pharmacological activities, the in vitro cytotoxicity and in vivo antitumor activities are examined using MCF-7, HeLa, Hep-2, HepG-2 and Ehrlich ascites carcinoma (EAC) cell lines. All the above examinations reveal that the nitro substituted transition metal complexes possess higher biological bustle.

Communicated by Ramaswamy H. Sarma

RESEARCH HIGHLIGHTS

• Cu(II) and Zn(II) complexes incorporating Knoevenagel β-diketimine Schiff bases

• The quantum mechanical examinations using Gaussian 09W software

• Investigation of possible interactions with DNA by Molecular docking studies

• In silico, in vitro and in vivo analyses of the synthesized compounds

Keywords:

• DFT
• molecular docking
• in vitro
• in vivo
• CT-DNA
• antitumor

Acknowledgements

We express our sincere thanks to the Head, Principal, and College Managing Board for providing the research facilities and their constant encouragement. We thank Prof. P. Natarajan, Department of Pharmaceutical Chemistry, Sankaralingam Bhuvaneswari College of Pharmacy, Annaikuttam, Sivakasi, for in vivo anti-inflammatory studies. We express our sincere thanks to Prof. R. Senthil Kumar, Department of Pharmaceutical Chemistry, Swami Vivekananda College of Pharmacy, Elayampalayam, Tiruchengode, for in vitro and in vivo anti-cancer studies.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.