We demonstrate in this paper the application of SERS spectroscopy, combined with structural analysis, molecular docking studies and assays of biological activity, to detect molecular interactions between LasR and diverse activators and inhibitors of P. aeruginosa QS.
Molecular docking and the displacement assay demonstrated the binding site of HCAB was subdomain IIA and IB of HSA.
Results from molecular docking and plasmid relaxation assay suggest that FCP5 binds to the major groove of DNA with a preference for adenosine thymine base pair sequences and directly induces DNA strand breaks.
A series of validation experiments including cell viability assay, competitive displacement assay, and molecular docking modeling were conducted to confirm the cardioprotective effects and binding targets of the screened active components.
The results from molecular docking study and biological assays can be inferred to consider these molecules as potential antiviral drugs.
Through molecular docking and dynamics simulation assays, we explored the comparative binding pattern of βTrCP1-WD40 domain with ACV and its phospho-derivatives (ACVMP, ACVDP and ACVTP).
The results from QSAR, ADME, molecular docking and in vitro assays strongly suggested that the present molecules could be used as effective and safer therapeutics to control and manage type 2 diabetes.
The binding properties of new complexes [Ru(L 2 3-tppp ]2 + (L 2 3-tppp ]2) towards two different forms of the human telomeric G-quadruplexes DNA have been investigated by UV–Vis spectroscopy, fluorescent indicator displacement (FID) assays, fluorescence resonance energy transfer (FRET) melting assays and molecular docking studies.
Molecular docking studies and competitive binding assay indicated that 5m effectively bind at the colchicine binding site of the tubulin.
In addition, molecular docking studies supported the biological assay data and suggested that 4f may be a potential antitubulin agent.
