Spectroscopic and Theoretical Studies on the Selective Detection of Cyanide Ions by a Turn-On Fluorescent Chemo-Dosimeter and its Application in Living Cell Imaging.

A new chemo-dosimeter AK4 containing quinoline fluorophore has rationally been designed, synthesised and characterized using H and C NMR and mass spectral techniques. The probe senses explicitly CN ion through a dramatic enhancement in fluorescence over other commonly coexistent anions in HO:DMSO (9:1 v/v) medium over a broad pH range (4-10). H NMR titration revealed the deprotonation followed by nucleophilic addition reaction of CN, which was supported by C NMR and mass spectral examinations.

Multi-Spectroscopic and TD-DFT Studies on Chromogenic and Fluorogenic Detection of Cyanide in an Aqueous Solution.

Different spectroscopic techniques and Density Functional Theory (DFT)/Time-Dependent Density Functional Theory (TDDFT) calculations have been employed to investigate the dual channel CN detection behaviour of the developed chemo-dosimeter (AK3). The CN with AK3 reaction triggered a colour change from pale yellow to colourless and enhanced fluorescence. UV-Vis, fluorescence, H & C NMR and mass techniques coupled with theoretical calculations (Mulliken charges, dihedral angles) revealed that the CN sensing process mechanism involves deprotonation of the N-H group followed by nucleophilic addition reaction.

Insilico molecular modelling to identify PDK-1 targeting agents based on its protein-protein docking interaction.

PDK1, an attractive cancer target that downstreams 23 other kinases towards cell growth, survival and metabolism has gaining attention due to allosteric effect of ligands bound to it. Generally, the drug design strategy using pharmacophores is either a single protein structure or ensemble or ligand-based. Apart from these methods, yet another new approach of protein-protein docking with state of art computational tool like Schrodinger Suite to generate pharmacophores based on the interacting partners of the protein is proposed in this work.

Multi-spectroscopic, calorimetric and molecular dynamics evaluation on non-classical intercalation of antiviral drug Molnupiravir with DNA.

The interaction of an antiviral drug Molnupiravir () with calf thymus DNA (CT-DNA) was investigated using a series of biophysical techniques. A significant hyperchromism with a blue shift  nm in the UV-Vis spectra indicated a high binding affinity of for CT-DNA with binding constants in the order of 10 M. Competitive fluorescent dye displacement assays with ethidium bromide (EB) and Hoechst 33258 suggested an intercalative mode of binding of with CT-DNA.

Multi-spectroscopic, thermodynamic and molecular simulation studies on binding of pyrroloquinoline quinone with DNA: coexistence of intercalation and groove binding modes.

The interaction between enzyme-like pyrroloquinoline quinone () and calf-thymus DNA (CT-DNA) has been investigated by means of multi-spectroscopic (UV-Vis, fluorescence and circular dichroism), isothermal titration calorimetric (ITC), viscometry and molecular docking and metadynamics simulation techniques. Absorption spectral data suggested the formation of a /CT-DNA complex, which quenched the fluorescence of the dynamic quenching process. The results of CD spectral studies coupled with viscosity measurements, competitive binding assays with Hoechst 33258 and ethidium bromide (EB), KI quenching experiments, gel electrophoresis and DNA melting studies indicated groove binding mode of interaction of with CT-DNA.