Investigation of Anti-Cancer Drug Nimustine Interaction with Calf Thymus DNA

摘要: Nimustine, a chloroethyl nitrosourea derivative (CENU), is an antineoplastic agent, which used for the treatment of various types cancer. The present study focuses on prediction and investigation binding properties nimustine with DNA using molecular modeling UV–Visible spectroscopic technique. docking show that plausibly binds within major groove DNA. Further analysis suggests direct interaction moieties heterocyclic nitrogenous bases free energy value best nimustine-DNA docked conformer predicted as −4.31 kcal/mol results.The also reveals between majorly governed by van der Waals forces, hydrogen bonding hydrophobic interactions, whereas contribution electrostatic forces stands negligible. Further, spectra calf thymus its complexes varying concentration indicate constant (Ka) 3.27 × 103 M−1, moderate results are further to calculate complex relation ΔG = −RTln (Ka). This accounts −4.79 kcal/mol. It corroborates well outcomes. may help in designing synthesis new derivatives improved efficacy specificity target molecules.