Study of effect of Single Walled Carbon nanotube on arrangement and stability of curcumin in water by Molecular Dynamics Simulation

سال انتشار: 1393
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 679

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شناسه ملی سند علمی:

ICNN05_358

تاریخ نمایه سازی: 30 آبان 1394

چکیده مقاله:

The structure and energetics of curcumin-water systems in the presence of Single Walled Carbonnanotube (SWCNT) and without SWCNT were determined using the molecular dynamics simulation. First,hydration free energy of curcumin was calculated by thermodynamic integration method and then, theconsidered systems were simulated. The high positive value of solvation free energy indicated that curcuminhad hydrophobic nature, leading to the formation of curcumin aggregates in aqueous media. However, thecurcumin-curcumin aggregates were destroyed by SWCNT's and consequently, curcumin-SWCNT aggregateswith relative stronger intermolecular forces were formed. Other structural parameters including the number ofcurcumin-water hydrogen bonds, the value of SAS of curcumins, the contact number of curcumin-water andcurcumin-curcumin contact number in the absence and presence of SWCNT were computed and discussed.

نویسندگان

M Ighaei

Molecular Simulations Lab, Faculty of Basic Sciences, Azarbaijan Shahid madani University, Tabriz, Iran

J Sardroodi

Molecular Simulations Lab, Faculty of Basic Sciences, Azarbaijan Shahid madani University, Tabriz, Iran

F Mehranejad

Department of Biological Sciences, Faculty of New Science & Technology , Tehran University, Tehran, Iran

A Rastkar

Molecular Simulations Lab, Faculty of Basic Sciences, Azarbaijan Shahid madani University, Tabriz, Iran