Quantum Mechanical Study of Drug-Nucleic Acid Interactions: Prothracarcin
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- Intermolecular Interactions, Computer Simulation, CNDO 2, Multicentred-Multipole Technique, Nucleic Acids, Perturbation Theory, Antitumour Antibiotic, Pyrrolobenzodiazepines, Polymer, Biological Macromolecules
- Rajeshwer Shukla; Sugriva Nath Tiwari
- Prothracarcin belongs to the family of pyrrolo[1,4]-benzodiazepines(PBDs). It possesses pharmacological properties, which are attributed to its ability to bind to DNA and interfere with the functions of DNA. In the present paper, intermolecular interactions between prothracarcin (drug) and DNA base pairs have been evaluated using quantum mechanical methods. Second order perturbation theory valid for medium range interactions has been used to obtain binding sites of the prothracarcin drug. Binding patterns, relative stability of various drug-base pair complexes and preferred molecular associations have been discussed. The molecular dynamics results support the dynamically stable model of drug-DNA complex over the entire length of trajectory and also may provide valuable information for drug-DNA interaction.
Full text: IJISM_951_FINAL.pdf [Bibtex]