Multispectroscopic and molecular docking studies on DNA binding of guaifenesin drug

Structure and surface analyses of a newly synthesized acyl thiourea derivative along with its in silico and in vitro investigations for RNR, DNA binding, urease inhibition and radical scavenging activities

“…Fall/or rise in peak intensity along with red and blue shift in the wavelength indicated the formation of compound–DNA adduct via intercalative interaction, the rise in the peak intensity could infer the possibility of electrostatic binding of the cationic part of ligand with anionic part (PO 4 3− ) of DNA backbone, while spectral variation in terms of hypo/or hyper-chromic effect with no or insignificant change in the peak position (6–8 nm) referred to weaker interactions like van der Waals interaction between ligand and DNA groove walls or hydrogen bonding interaction with the DNA base pairs via DNA groove. 50–52…”

“…Fall/or rise in peak intensity along with red and blue shi in the wavelength indicated the formation of compound-DNA adduct via intercalative interaction, the rise in the peak intensity could infer the possibility of electrostatic binding of the cationic part of ligand with anionic part (PO 4 3À ) of DNA backbone, while spectral variation in terms of hypo/or hyper-chromic effect with no or insignicant change in the peak position (6-8 nm) referred to weaker interactions like van der Waals interaction between ligand and DNA groove walls or hydrogen bonding interaction with the DNA base pairs via DNA groove. [50][51][52] The individual spectral proles of (4) and ds DNA indicated a single peak at 328 nm and 260 nm, respectively. The compound (4) and ds DNA absorption bands are about 68 nm away and this difference in the l max values showed clearly distinguishable regions of absorption; hence compound (4) interaction with DNA could easily be monitored.…”

“…The negative value of DG indicated the binding spontaneity while the evaluated magnitude of binding constant in current studies for (4)-DNA binding has been reported for both intercalation and groove binding interaction. [44][45][46][47][50][51][52][53][54] The spectral variations and related binding parameters exhibited that the compound (4) interacted with DNA via weak interaction that was most probably occur via intercalation/or groove binding. However, insignicant peak shiing in (4)-DNA spectra and docking analysis identied compound (4) as groove binder.…”

DNA‐Binding Studies of Ofloxacin Using a Series of Spectroscopic, Electrochemical Techniques and in Silico Approaches

“…The effect of ionic strength was examined using NaCl to confirm the existence of possible electrostatic interaction between OFL and DNA. It is clear that both intercalative binding and groove binding are closely related to the DNA double helix, but electrostatic binding can occur from outside the helix due to the negatively charged phosphate backbone [12] . In the presence of NaCl, the electrostatic repulsion between negatively charged phosphate backbones on adjacent nucleotides decreases with increasing Na + concentration.…”

“…The drug‐DNA interaction is crucial as it provides essential information for controlling gene expression and discovering and developing new drugs. In addition, interactions between small molecules and DNA can disrupt the transcription or repression of specific genes, offering diverse options for various downstream processes with biological or medical implications [5,7,8,10–12] . As a result, studying the interaction between DNA and small molecules can help us better understand how they interact and supply more context for developing new DNA‐targeted therapies.…”