Binding Studies of Isoxsuprine Hydrochloride to Calf Thymus DNA Using Multispectroscopic and Molecular Docking Techniques

Abstract

In the present work, the interaction of Isoxsuprine (ISX) with Calf thymus DNA (ct-DNA) under physiological conditions (Tris-HCl buffer of pH 7.4) was investigated by using electronic absorption, circular dichroism, viscosity, electrochemical studies, fluorescence techniques, salt effect studies and computational studies. Competitive fluorimetric studies with Hoechst 33258 have shown that ISX exhibit the ability to displace the DNA-bound Hoechst 33258, indicating that it binds to ct-DNA in strong competition with Hoechst 33258 for the minor groove binding. Furthermore, the resulting data showed that ISX cannot displace methylene blue or acridine orange, which are the common intercalator molecules. The viscosity of ct-DNA solution was almost unchanged on addition of ISX and circular dichroism (CD) spectra of ct-DNA showed small changes in the presence of ISX which is in agreement with groove binding mode of interaction. Thus all above studies showed that the ISX drug binds to ct-DNA in a groove binding mode.The salt-effect studies showed the non-electrostatic nature of binding of ISX to ct-DNA. Moreover, molecular docking results support the above experimental data and suggest that ISX prefers to bind on the minor groove of ct-DNA.

A new Cu(ii) complex derived from the reaction between tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent anticancer activity against some cell lines and high affinity for the essential proteins of SARS-CoV-2

“…5 shows that by increasing the concentration of the CuL (0.0 to 7.0 × 10 −5 M) in a fixed concentration of DNA (5.0 × 10 −5 M) in the DNA–CuL system, the relative viscosity of DNA does not change, which agrees with the groove binding mode. 46 This is in agreement with the results of competitive reaction and efficacy of the ionic strength.…”

“…The effect of the ionic strength on the mode of binding between DNA and CuL was also studied. Since Na + ions tend to bind with the phosphate groups of DNA through electrostatic interaction 46 we used NaCl to determine the ionic strength of the DNA-CuL interaction. Fig.…”

Evaluation of the binding effect and cytotoxicity assay of 2‐Ethyl‐5‐(4‐methylphenyl) pyramido pyrazole ophthalazine trione on calf thymus DNA: spectroscopic, calorimetric, and molecular dynamics approaches

“…For a long time, researchers have studied the binding of planar aromatic molecules to DNA, as well as elucidating their structural properties and their specific bonds. [1][2][3][4][5][6] Binding of drugs to DNA can affect transcription, replication, and expression of genetic information in cells, which would therefore alter their physiological functions. Consequently, it has become an interesting topic to investigate DNA-drug interactions, and these data can be used to better understand disease mechanisms.…”

The solvent‐free synthesis of polysubstituted pyrroles by a reusable copper Schiff base complex immobilized on silica coated Fe3O4, and DNA binding study of one resulting derivative as a potential anticancer drug

“…Computational molecular docking is a valuable method for predicting the stable structure of receptor‐ligand complex for better diagnosis of the interaction details in the drug discovery process . This technique is often used as a virtual searching tool in the early stages of drug design and development.…”