“School of Nano-Sciences”

Back to Papers Home
Back to Papers of School of Nano-Sciences

Paper   IPM / Nano-Sciences / 14663
School of Nano Science
  Title:   Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA: interactions and sequence selectivity
1.  Seifollah Jalili
2.  Mina Maddah
  Status:   Published
  Journal: J. Iran. Chem. Society
  Vol.:  14
  Year:  2017
  Pages:   531
  Publisher(s):   Springer
  Supported by:  IPM
Molecular dynamics simulations and umbrella sampling have been used to investigate the sliding of distamycin anticancer drug along the DNA minor groove. The potential energy surface calculated for the sliding of drug shows three minima. The global minimum corresponds to the binding of drug to the AT-rich region, which is the origin of sequence selectivity of distamycin. This selectivity originates from both structural factors and energy contributions. The analysis of energy contributions of binding was performed by the MM-PBSA method. The analysis of hydrogen bonds and van der Waals, electrostatic, and solvation interactions show that structural or steric factors are more important in the selectivity of distamycin than energetic factors. The results of this study can be applied in the design of new derivatives of distamycin anticancer drug with improved properties.

Download TeX format
back to top
scroll left or right