Journal of Ilam University of Medical Sciences
مجله دانشگاه علوم پزشکی ایلام
J. Ilam Uni. Med. Sci.
Medical Sciences
http://sjimu.medilam.ac.ir
96
journal96
1563-4728
2588-3135
doi
fa
jalali
1401
7
1
gregorian
2022
10
1
30
4
online
1
fulltext
fa
مطالعۀ نظری جذب مولکول دارویی جنستین بر صفحۀ گرافن خالص و دوپشده با اتمهای فلزی (Ni، Ti، Cr و Se)
Theoretical Study of Adsorption of Genistein on Graphene and Graphene Doped with Metal Atoms (Ni, Ti, Cr, Se)
بیوفیزیک
biophysics
پژوهشي
Research
<span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span style="font-family:"Calibri",sans-serif"><b><span lang="FA" style="font-size:9.0pt"><span style="font-family:"B Zar"">مقدمه</span></span></b><span lang="AR-SA" style="font-size:9.0pt"><span style="background:white"><span style="font-family:"B Zar""><span style="color:black"><span style="letter-spacing:.1pt">: </span></span></span></span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">جنستین یک ایزوفلاون است که بهعنوان دارو برای متوقف کردن انواع سلول های سرطانی مانند سرطان پستان و پروستات بهکار می رود. هدف از این تحقیق شبیه سازی مولکولی فرایند جذب سطحی مولکول دارویی جنستین روی گرافن خالص و جنستین بر گرافن دوپشده با اتم</span></span> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">های فلــزی </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ni</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ti</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Se</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> و </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Cr</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، برای افزایش بازده جذب مولکول دارویی جنستین-گرافن است.</span></span><span lang="FA" style="font-size:9.0pt"><span style="font-family:"B Zar""></span></span></span></span></span></span></span><br>
<span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span style="font-family:"Calibri",sans-serif"><b><span lang="FA" style="font-size:9.0pt"><span style="font-family:"B Zar""><span style="color:black"><span style="letter-spacing:.1pt">مواد و روش ها:</span></span></span></span></b> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">در این مطالعه با استفاده از نرم افزار </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">HyperChem Professional vol.8.0.10</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، صفحۀ گرافن</span></span> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">با ابعاد 4×4 در مجاورت مولکول جنستین در فاصلۀ 1 تا 5 انگسترم قرار گرفت. از روش نظریۀ تابعی چگالی (</span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">DFT</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">) برای شبیهسازی جذب جنستین-گرافن و برای طراحی بهینۀ ساختار مولکولی از نرمافزار </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Gaussian vol.09</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> روش هیبرید </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">B3LYP</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> و مجموعۀ پایۀ </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">6-31G*</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> به دلیل پایدارترین ساختار تا رسیدن به میزان مطلوب استفاده شد.</span></span></span></span></span></span></span><br>
<span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span style="font-family:"Calibri",sans-serif"><b><span lang="FA" style="font-size:9.0pt"><span style="font-family:"B Zar""><span style="color:black"><span style="letter-spacing:-.1pt">یافتهها:</span></span></span></span></b> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">دادههای بهدستآمده نشان می دهد که انرژی جذب جنستین-گرافن دوپشده با اتم های فلزی </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ni</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Se</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ti</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> و</span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif"> Cr</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> بهترتیب 154/318، 080/954، 745/972 و</span></span> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">149/1236 کیلوکالری بر مول و شکاف انرژی جنستین-گرافن دوپشده با </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Cr</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">،</span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif"> Se</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">، </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif"> Ti</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> و </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif"> Ni</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> بهترتیب 422/85، 476/92، 396/102 و 694/94 کیلوکالری بر مول است.</span></span></span></span></span></span></span><br>
<span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span style="font-family:"Calibri",sans-serif"><b><span lang="FA" style="font-size:9.0pt"><span style="font-family:"B Zar""><span style="color:black"><span style="letter-spacing:-.1pt">بحث و نتیجهگیری:</span></span></span></span></b> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">نتیجۀ این تحقیق نشان میدهد که حضور اتم </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ni</span></span><span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar""> دوپشده با گرافن، چگالی بار الکترونی را افزایش می دهد. شکاف انرژی جنستین-گرافن دوپشده با </span></span><span dir="LTR" style="font-size:8.0pt"><span style="font-family:"Times New Roman",serif">Ni</span></span><span style="font-size:9.0pt"><span style="font-family:"B Zar""> بیانگر واکنش</span></span> <span lang="AR-SA" style="font-size:9.0pt"><span style="font-family:"B Zar"">پذیر بودن و چگالی بار الکترونی بالای این ترکیب است و میتواند بهعنوان گزینۀ مناسبی برای افزایش بازده جذب مولکول دارویی جنستین استفاده شود.</span></span></span></span></span></span></span><br>
<span style="font-size:11.0pt"><span style="line-height:normal"><span style="font-family:"Calibri",sans-serif"><b><span style="font-size:9.0pt"><span style="font-family:"Times New Roman",serif"><span style="color:black"><span style="letter-spacing:-.2pt">Introduction:</span></span></span></span></b> <span lang="EN" style="font-size:10.0pt"><span style="font-family:"Times New Roman",serif">Genistein is an isoflavone that is used as a drug to stop various types of cancer cells, such as breast and prostate cancer. This study aimed to perform molecular simulation of the adsorption process of genistein molecule on pure graphene and genistein on graphene doped with metal atoms (Ni, Ti, Se, and Cr) to increase the adsorption efficiency of the genistein-graphene molecule.</span></span></span></span></span><br>
<span style="font-size:11pt"><span style="line-height:normal"><span style="font-family:"Calibri",sans-serif"><b><span style="font-size:9.0pt"><span style="font-family:"Times New Roman",serif"><span style="color:black"><span style="letter-spacing:-.2pt">Material & Methods:</span></span></span></span></b> <span lang="EN" style="font-size:10.0pt"><span style="font-family:"Times New Roman",serif">In this study, a graphene plate (dimensions: 4 × 4) was placed next to the genistein molecule at a distance of 1 to 5 angstroms, using HyperChem Professional software (version 8.0.10). The density functional theory (DFT) was used to simulate the adsorption of Genistein-graphene, and the Gaussian software (version 09), hybrid method (B3LYP), and the 6-31G base set were used to optimally design the molecular structure.</span></span></span></span></span><br>
<span style="font-size:11pt"><span style="line-height:normal"><span style="font-family:"Calibri",sans-serif"><b><span style="font-size:9.0pt"><span style="font-family:"Times New Roman",serif"><span style="color:black"><span style="letter-spacing:-.2pt">Findings:</span></span></span></span></b> <span style="font-size:10.0pt"><span style="font-family:"Times New Roman",serif"><span style="letter-spacing:-.2pt">Based on the obtained results, the adsorption energy of genistein-graphene doped with metal atoms Ni, Se, Ti, and Cr was determined at 318.154, 954.080, 972.745, and 1236.149 kcal/mole, respectively, and the energy gap of genistein-graphene doped with Ni, Ti, Se, and Cr was estimated to be 85.422, 92.476, 102.396, and 94.694 kcal/mol, respectively.</span></span></span></span></span></span><br>
<b><span style="font-size:9.0pt"><span style="line-height:97%"><span style="font-family:"Times New Roman",serif"><span style="color:black"><span style="letter-spacing:-.2pt">Discussion & Conclusion:</span></span></span></span></span></b> <span style="font-size:10.0pt"><span style="line-height:97%"><span style="font-family:"Times New Roman",serif"><span style="letter-spacing:-.2pt">The results of this study show that the presence of graphene-doped Ni atoms increases the electron charge density. The energy gap of genistein-graphene doped with Ni atoms indicates reactivity and high electron charge density of this compound and can be used as a suitable option to increase the uptake efficiency of the genistein drug molecule.</span></span></span></span><span style="font-size:11pt"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="font-family:"Times New Roman",serif" lang="EN"></span></span></span></span><br>
جنستین, جذب سطحی, دوپشده, شکاف انرژی, نظریۀ تابعی چگالی
Adsorption, Density functional theory, Doped, Energy gap, Genistein
94
105
http://sjimu.medilam.ac.ir/browse.php?a_code=A-10-6953-1&slc_lang=fa&sid=1
Marziyeh
Choupani
مرضیه
چوپانی
marziyechoopani@gmail.com
9600319475328460045788
9600319475328460045788
No
Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
گروه مهندسی شیمی، دانشکده فنی و مهندسی، واحد تهران مرکز، دانشگاه آزاد اسلامی ، تهران، ایران
Afshar
Alihosseini
افشار
علی حسینی
afs.alihosseini@iauctb.ac.ir
9600319475328460045789
9600319475328460045789
Yes
Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
گروه مهندسی شیمی، دانشکده فنی و مهندسی، واحد تهران مرکز، دانشگاه آزاد اسلامی ، تهران، ایران
Majid
Monajjemi
مجید
منجمی
maj.monajjemi@iauctb.ac.ir
9600319475328460045790
9600319475328460045790
No
Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
گروه مهندسی شیمی، دانشکده فنی و مهندسی، واحد تهران مرکز، دانشگاه آزاد اسلامی ، تهران، ایران
Hossein
Sakhaeinia
حسین
سخائی نیا
sakhaeih@gmail.com
9600319475328460045791
9600319475328460045791
No
Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
گروه مهندسی شیمی، دانشکده فنی و مهندسی، واحد تهران مرکز، دانشگاه آزاد اسلامی ، تهران، ایران