T Heoretical Study of Drug - Dna Biopolymer Interactions : P Orothramycin

Rajeshwer Shukla (R. Shukla), Department of Physics, L.D.C. Institute of Technical Studies, Soraon, Allahabad-212502, India. (e-mail: [email protected]). Sugriva Nath Tiwari (S.N. Tiwari), Department of Physics, D.D.U. Gorakhpur University, Gorakhpur-273009, India. (e-mail: [email protected]). AbstractPorothramycin is a member of the pyrrolo[1,4]benzodiazepine (PBD) family, which possesses antibacterial, chemotherapeutic and other pharmacological properties. The biological activities of porothramycin are attributed to its effect on nucleic acid synthesis, which is accomplished by virtue of its ability to bind to DNA and interfere with the functions of DNA. In view of these facts, intermolecular interactions between porothramycin and DNA base pairs have been evaluated using quantum mechanical methods. Binding patterns, relative stability of various drug-base pair complexes and preferred molecular associations have been discussed. Keyword-Intermolecular interactions, CNDO/2, Nucleic acids, Perturbation theory, Antibiotic, Biological macromolecules, Computer simulation.