title: [Assessment of Binding Properties of Actinomycin and Its Derivatives with DNA Molecule Using Molecular Dynamics Simulation Method].
abstract: Molecular dynamics simulation method was used to assess an influence of actinomycins (antibiotics used in chemotherapy for treatment of some oncology diseases) on DNA fragment elasticity. Also the efficiency of binding of actinomycin to DNA fragment was estimated. Energetic contributions of different substitutions of hydroxyl and amino-group to the phenoxazine ring of actinomycin were studied to analyze dynamic behavior and stability of antibiotic-DNA fragment complexes. Young modulus values were calculated for structures: DNA/DNA-actinomycin/DNA-7-hydroxyactinomycin/DNA-7-aminoactinomycin. Free energy calculations were performed for the formation of actinomycin- and two actinomycin analogues-DNA fragment complexes. Our results suggest that the inserted substitutions stabilize the structure of a DNA fragment via the formation of additional hydrogen bonds.
authors: O I
authors: OI
authors: Volokh
authors: M E
authors: ME
authors: Bozdaganyan
authors: K V
authors: KV
authors: Shaitan
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry; D001665:Binding Sites; D055592:Biophysical Phenomena; D004247:DNA / Q000737:chemistry*; D004268:DNA-Binding Proteins / Q000737:chemistry*; D003609:Dactinomycin / Q000031:analogs & derivatives / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D013329:Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D004268:DNA-Binding Proteins; D003609:Dactinomycin; C025942:7-aminoactinomycin D; D004247:DNA