Abstract
[Display omitted]
•New ferrocene based bisthiourea analogues have been designed and synthesized.•Optical-electrochemical studies revealed these compounds to be well screened for potential biological applications.•Density functional theory and docking analysis was carried out and matched with the in vitro studies.•Antifungal, antibacterial and antidiabetic analysis performed, displayed efficient action of some ferrocene based thioureas.•Antioxidant studies revealed only T2M (IC50 = 27 µg/mL) as an effective antioxidant agent.
In the present work synthesis and characterization of five new bisferrocenyl bisthiourea analogues (G2M, S2M, G3F, G4F and T2M) is reported. UV–Visible and electrochemical studies were performed in order to have optical (absorption maximum, Molar absorption coefficient and optical band gap) and electrochemical parameters (Oxidation/reduction potentials and nature of the electrochemical process) of the compounds. In vitro various biological studies such as antibacterial, antifungal, anti-oxidant and antidiabetic activities were carried out to have comparative overview of the phermacochemical strength of the newly synthesized compounds. Similarly, theoretical analysis was accomplished utilizing density functional theory calculations. DFT/B3LYP (6-31G d, p) technique was used. With a view to explore the structure activity relationship (SAR) of the compounds theoretical docking analysis (against α-amylase, α-glucosidase) was also performed to have pictorial view and understanding of the actual interactions responsible for the activity. S2M displayed best antibacterial activity. Similarly, Antifungal and antidiabetic activities showed G3F as a best candidate, whereas T2M proved to be the best antioxidant agent.