In-silico Analysis of Chemical Space Governing the Interactions between Distamycin A Derivatives and DNA Molecule

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Rasti B.; Shahangian S.Sh.

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Paper Information

Journal: JOURNAL OF BIOTECHNOLOGY Year:2019 | Volume:10 | Issue:1 Page(s): 69-75

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Information Journal Paper

Title

In-silico Analysis of Chemical Space Governing the Interactions between Distamycin A Derivatives and DNA Molecule

Author(s)

Rasti B. | Shahangian S.Sh. | Issue Writer Certificate

Keywords

DistamycinQ1

DNAQ1

Molecular Docking SimulationQ1

Molecular Dynamics SimulationQ1

Abstract

Aims Targeting DNA lies at the heart of anti-cancer therapies. Hence, DNA-binding drugs and their interaction with DNA have recently drawn the attention of researchers. Since DNA minor groove binders (MGBs) act as potent anti-tumor agents, there is a need to have detailed insights on how they interact with DNA. The mechanism of action of the majority of MGBs is not well studied at the molecular level. Materials & Methods Herein, molecular docking and dynamics simulations were performed, using AutoDock Vina and NAMD softwares, respectively, to evaluate the binding of Distamycin A derivatives (Tallimustine, PNU 151807, and brostallicin) to DNA molecule, and to compare their interaction energy and binding modes patterns. Findings All three drugs were stably bound throughout the simulation, causing only minor modifications to the structure of DNA. Results of interaction energy analyses together with LigPlot outcomes showed that A/T residues are responsible for making the majority of nonbonding interactions in the case of all three drugs, showing a good agreement with previously reported findings on MGBs. Conclusion A/T residues are responsible for making the majority of non-bonding interactions in the case of all three drugs, showing a good agreement with previously reported findings on MGBs. Furthermore, our studies have shown that compare to the other members of the Distamycin A family, brostallicin makes stronger interactions with DNA molecule, making it a better candidate for cancer therapy goals.

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APA: Copy

Rasti, B., & Shahangian, S.Sh.. (2019). In-silico Analysis of Chemical Space Governing the Interactions between Distamycin A Derivatives and DNA Molecule. JOURNAL OF BIOTECHNOLOGY, 10(1 ), 69-75. SID. https://sid.ir/paper/231231/en

Vancouver: Copy

Rasti B., Shahangian S.Sh.. In-silico Analysis of Chemical Space Governing the Interactions between Distamycin A Derivatives and DNA Molecule. JOURNAL OF BIOTECHNOLOGY[Internet]. 2019;10(1 ):69-75. Available from: https://sid.ir/paper/231231/en

IEEE: Copy

B. Rasti, and S.Sh. Shahangian, “In-silico Analysis of Chemical Space Governing the Interactions between Distamycin A Derivatives and DNA Molecule,” JOURNAL OF BIOTECHNOLOGY, vol. 10, no. 1 , pp. 69–75, 2019, [Online]. Available: https://sid.ir/paper/231231/en

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