Theoretical Study of Interaction between Apalutamide Anticancer Drug and Thymine by DFT Method

作     者：SIYAMAK Shahab MASOOME Sheikhi MEHRNOOSH Khaleghian SHAMSA Sharifi SADEGH Kaviani 

作者机构：Institute of Physical Organic ChemistryNational Academy of Sciences of Belarus13 Surganov StrMinsk 220072Republic of Belarus Institute of Chemistry of New MaterialsNational Academy of Sciences of Belarus36 Skarina Str.Minsk 220141Republic of Belarus Belarusian State UniversityIS El BSUMinskRepublic of Belarus Young Researchers and Elite ClubGorgan BranchIslamic Azad UniversityGorganIran Young Researchers and Elite ClubIslamshahr BranchIslamic Azad UniversityIslamshahrIran Department of ChemistryRobat Karim BranchIslamic Azad UniversityRobat KarimIran Department of ChemistryFerdowsi University of MashhadMashhadIran 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2019年第38卷第10期

页      面：1645-1663,1609页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Academy of Sciences of Belarus 

主　　题：apalutamide thymine DFT ELF NBO 

摘      要：The main purpose of this study is a better comprehension of the non-bonded interaction between an anticancer drug apalutamide and deoxyribonucleic acid(DNA).In the prese nt work,the in teraction between an ticancer drug apalutamide and one of the DNA bases called 2,-deoxythymidine 5,-monophosphate(thymine)by Density Functional Theory(DFT)calculations in the solvent water has been investigated for the first *** non-bonded interaction effects of the molecule apalutamide with thymine on the electronic properties,chemical shift tensors and natural charges have been also *** natural bond orbital(NBO)analysis was performed for determining the role of electron donor and acceptor of the molecules apalutamide and thymine at the complex thymine/*** Electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analysis were carried out in order to determine the chemical bond nature in the investigated *** values of ELF and LOL parameters for the selected bonds are small,which confirms the non-covalent character of these bonds in *** electronic spectra of the apalutamide drug,thymine and complex thymine/apalutamide in solvent water were calculated by Time Dependent Density Functional Theory(TD-DFT)for the investigation of interaction effect;Non-bonded interaction between the compound apalutamide and thymine has changed the value of λmax.