A comparative study on DNA and protein binding properties of thymol and thymoquinone

Synthesis, characterization, and anticancer potential of pyrene-appended Schiff base tin(iv) complexes: experimental and computational insights

“…To quantify and ascertain the mechanism of interaction of DNA with organotin complexes, we further evaluated the Stern–Volmer constant ‘ K sv ’ (Fig. S11a for 1 and S11b for 2 , ESI†) and biomolecular quenching constant ‘ k q ’, using equations given below: 66,67 F 0 / F = 1+ K sv [CT DNA]where F 0 and F are the intensities in the absence and presence of the DNA, respectively. The K sv values obtained were 0.24 × 10 3 M −1 ( 1 ) and 0.58 × 10 3 M −1 ( 2 ). k q = K sv / τ 0 where τ 0 is the average lifetime of the fluorophore with a value of ∼10 −8 s. 68 The value of k q for the organotin complexes is ∼10 11 M −1 s −1 .…”

“…However, the fluorescence intensity is not decimated and thus the complete intercalation is ruled out, but partial intercalation might be possible with electrostatic interaction along the phosphate ends of the CT DNA by the Sn( iv ) cation, which opens up the grooves for binding with the complex. 65,66…”

Insights on the comparative affinity of ribonucleic acids with plant-based beta carboline alkaloid, harmine: Spectroscopic, calorimetric and computational evaluation

“…SHAKE algorithm was not used for the production run. Both NVT and NPT equilibrations were performed for 1ns each followed by a production run of 100ns for all complexes [ [74] , [75] , [76] , [77] ]. The simulations were performed on the set parameters of 298K temperature and 1.02 atm pressure using CHARMM36 force fields [ [78] , [79] , [80] , [81] ].…”