Analysis and comparison of metal-doped on Graphene-Genistein using QM/MM calculations

نویسندگان

چکیده

Genistein (5,7,4′-trihydroxyisoflavone) is an isoflavone abundantly found in soy and other legumes acts as a selective estrogen receptor modulator (SERM). When testing for similar abilities among flavonoids, it has been to be strong topoisomerase inhibitor. Similar some high-dose chemotherapy drugs, was strongly toxic normal cells. In this study, the adsorption of genistein on surface exclusive graphene Ni, Ti, Cr, Se-doped theoretically evaluated by means density functional theory calculation. Initially, we varied position from pristine decorated changing distances between (1-5 Å) gained Ead Egap each situation. Our calculation indicated that energies (Ead) with Ni graphene, Ti- Cr-decorated Se-decorated are: 954.984, 318.168, 797.480, 946.725, 958.154 kcal/mole, respectively, calculated values energy equilibrium distance (de=3.918OA.) Ni-decorated reveal apparently genistein- most energetically favorable correctly selected comparison atom -decorated graphene. consequence, explain states (Doss) frontier molecular orbitals HOMO LUMO complexes genistein; therefore, data confirmed positive charge nucleophile molecules could achieved.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

on the comparison of keyword and semantic-context methods of learning new vocabulary meaning

the rationale behind the present study is that particular learning strategies produce more effective results when applied together. the present study tried to investigate the efficiency of the semantic-context strategy alone with a technique called, keyword method. to clarify the point, the current study seeked to find answer to the following question: are the keyword and semantic-context metho...

15 صفحه اول

on the relationship between using discourse markers and the quality of expository and argumentative academic writing of iranian english majors

the aim of the present study was to investigate the frequency and the type of discourse markers used in the argumentative and expository writings of iranian efl learners and the differences between these text features in the two essay genres. the study also aimed at examining the influence of the use of discourse markers on the participants’ writing quality. to this end the discourse markers us...

15 صفحه اول

analysis of ruin probability for insurance companies using markov chain

در این پایان نامه نشان داده ایم که چگونه می توان مدل ریسک بیمه ای اسپیرر اندرسون را به کمک زنجیره های مارکوف تعریف کرد. سپس به کمک روش های آنالیز ماتریسی احتمال برشکستگی ، میزان مازاد در هنگام برشکستگی و میزان کسری بودجه در زمان وقوع برشکستگی را محاسبه کرده ایم. هدف ما در این پایان نامه بسیار محاسباتی و کاربردی تر از روش های است که در گذشته برای محاسبه این احتمال ارائه شده است. در ابتدا ما نشا...

15 صفحه اول

content analysis of l1 and l2 writing textbooks and the perception analysis of university professors on the influence of english writing expertise on the persian in an efl context

the importance of writing as a complex skill in applied linguistics has drawn the attention of many researchers to evaluate textbooks in order to help learners gain self-sufficiency and autonomy in the field of language use and communication. investigations have shown that developments in textbooks evaluation can promote the quality of pedagogies and consequently the learning. this study attemp...

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Revista Facultad de Ingenieria Universidad de Antioquia

سال: 2021

ISSN: ['2422-2844', '0120-6230']

DOI: https://doi.org/10.17533/udea.redin.20210634