Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Azarhazin E.; IZADYAR M.; HOUSAINDOKHT M.R.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: Physical Chemistry Research Year:2018 | Volume:6 | Issue:4 Page(s): 825-838

Download Full-Text

View:

162

Download:

Cites:

Information Journal Paper

Title

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Author(s)

Azarhazin E. | IZADYAR M. | HOUSAINDOKHT M.R. | Issue Writer Certificate

Keywords

Crocin

Dimethylcrocetin

Molecular dynamic

H-bond

Dickerson

Force field

DNA

Abstract

In this work, the interactions of the Crocin and Dimethylcrocetin (DMC) as anti-cancer drugs with the Dickerson DNA model was investigated. Molecular dynamic simulations of Crocin, DMC and DNA composed of twelve base pairs and a sequence of the d(CGCGAATTCGCG)2 were executed for 25 ns in water. Binding energy analysis for each of the complexes in three definite parts of BDNA showed that Van der Waals interactions have a dominant contribution in energy values. Crocin-DNA interactions are greater than those of DMC-DNA, due to a longer Π-conjugation. The most probable interactions were detected by Gibbs energy analysis, indicating that the stabilizing interactions of the DNA with Crocin and DMC are located in the major and minor grooves of the DNA, respectively. In the case of DMC, the binding energy of the A-T rich sequence is more than that of G-C which is different from Crocin. Radial distribution function analysis showed that two sharp peaks of the CO… NH and HO… OC parts, during the complex formation at 2. 16 Å and 2. 28 Å , could be assinged to the new hydrogen bond formation between DMC and Crocin with DNA, respectively. Also, non-classical H-bonds were investigated by considering the CH group of the drug and OC/NC groups of DNA that play an important role in the stability of the DNA in the corresponding complex.

Multimedia

No record.

Cites

No record.

References

No record.

Cite

APA: Copy

Azarhazin, E., IZADYAR, M., & HOUSAINDOKHT, M.R.. (2018). Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA. PHYSICAL CHEMISTRY RESEARCH, 6(4), 825-838. SID. https://sid.ir/paper/334005/en

Vancouver: Copy

Azarhazin E., IZADYAR M., HOUSAINDOKHT M.R.. Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA. PHYSICAL CHEMISTRY RESEARCH[Internet]. 2018;6(4):825-838. Available from: https://sid.ir/paper/334005/en

IEEE: Copy

E. Azarhazin, M. IZADYAR, and M.R. HOUSAINDOKHT, “Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA,” PHYSICAL CHEMISTRY RESEARCH, vol. 6, no. 4, pp. 825–838, 2018, [Online]. Available: https://sid.ir/paper/334005/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops