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Assessing the biological potential of new symmetrical ferrocene based bisthiourea analogues
- Source :
- Bioorganic Chemistry. 106:104180
- Publication Year :
- 2021
- Publisher :
- Elsevier BV, 2021.
-
Abstract
- 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.
- Subjects :
- Metallocenes
Band gap
Microbial Sensitivity Tests
Electrochemistry
01 natural sciences
Biochemistry
Structure-Activity Relationship
chemistry.chemical_compound
Anti-Infective Agents
Catalytic Domain
Drug Discovery
Humans
Hypoglycemic Agents
Structure–activity relationship
Glycoside Hydrolase Inhibitors
Ferrous Compounds
Molecular Biology
Density Functional Theory
Bacteria
Molecular Structure
010405 organic chemistry
Chemistry
Organic Chemistry
Fungi
Thiourea
alpha-Glucosidases
Molar absorptivity
Combinatorial chemistry
0104 chemical sciences
Molecular Docking Simulation
010404 medicinal & biomolecular chemistry
Models, Chemical
Ferrocene
Docking (molecular)
Drug Design
Density functional theory
alpha-Amylases
Antibacterial activity
Protein Binding
Subjects
Details
- ISSN :
- 00452068
- Volume :
- 106
- Database :
- OpenAIRE
- Journal :
- Bioorganic Chemistry
- Accession number :
- edsair.doi.dedup.....8735c24a572eee1751a210c8a79ce22d