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

Chinese Journal of Structural Chemistry 2019年第10期38卷 1645-1663,1609页

作者： siyamak shahab MASOOME Sheikhi MEHRNOOSH Khaleghian SHAMSA Sharifi SADEGH Kaviani Institute of Physical Organic Chemistry National Academy of Sciences of Belarus13 Surganov StrMinsk 220072Republic of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus36 Skarina Str.Minsk 220141Republic of Belarus Belarusian State University IS El BSUMinskRepublic of Belarus Young Researchers and Elite Club Gorgan BranchIslamic Azad UniversityGorganIran Young Researchers and Elite Club Islamshahr BranchIslamic Azad UniversityIslamshahrIran Department of Chemistry Robat Karim BranchIslamic Azad UniversityRobat KarimIran Department of Chemistry Ferdowsi University of MashhadMashhadIran

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.

关键词： apalutamide thymine DFT ELF NBO

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DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotube for Biological Applications

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Chinese Journal of Structural Chemistry 2019年第1期38卷 37-52,2页

作者： siyamak shahab MASOOME Sheikhi MEHRNOOSH Khaleghian IRYNA Balakhanava FATEMEH Azarakhshi Institute of Physical Organic Chemistry National Academy of Sciences of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus Belarussian State University Young Researchers and Elite Club Gorgan Branch Islamic Azad University Department of Chemistry Islamshahr Branch Islamic Azad University Department of Chemistry Varamin-Pishva Branch Islamic Azad University

In the given work the adsorption properties of molecule curcumin((1 E,6 E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) on CNT(8,0-6) nanotube were investigated by the density functional theory(DFT) in the solvent water for the first time. The non-bonded interaction effects of compounds curcumin and CNT(8,0-6) nanotube on the electronic properties, UV/Vis spectra, chemical shift tensors and natural charges were determined and discussed. The electronic spectra of the compound curcumin and the complex CNT(8,0-6)/curcumin in the solvent water were calculated by time dependent density functional theory(TD-DFT) for investigation of the maximum wavelength value of molecule Curcumin before and after the non-bonded interaction with the CNT(8,0-6) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex CNT(8,0-6)/curcumin at maximum wavelength.

关键词： CNT(8,0-6)nanotube Curcumin DFT interaction physisorption

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DFT Investigations(Geometry Optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the Syntheses of New Pyrimidine Dyes

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Chinese Journal of Structural Chemistry 2018年第8期37卷 1201-1222页

作者： MASOOME Sheikhi siyamak shahab LIUDMILA Filippovich EVGENIJ Dikusar MEHRNOOSH Khaleghian Young Researchers and Elite Club Gorgan BranchIslamic Azad University Institute of Physical Organic Chemistry National Academy of Sciences of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus Belarussian State University ISEI BSU Minsk Department of Chemistry Islamshahr BranchIslamic Azad University

In the present work, the molecular structures of two new synthesized dyes：（4,6-dimethylpyrimidin-2-ylamino）（5-p-tolylisoxazol-3-yl）methanol（PS-1） and N-（4,6-dimethylpyrimidin-2-yl）-5-phenylisoxazole-3-carboxamide（PS-2）, have been investigated using density functional theory（DFT） in dimethylformamide（DMF） for the first time. The electronic spectra of new dyes in a DMF solvent were carried out by time dependent density functional theory（TD-DFT） method. After quantum-chemical calculations two new dyes for the optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. NucleusIndependent Chemical Shifts（NICS） calculations have also been carried out for the title compounds. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV spectra. The HOMO and LUMO molecular orbitals, excitation energies and oscillator strengths for the dyes have also been calculated and presented.

关键词： pyrimidinedye NICS DFT calculation UV/Vis spectrum

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Thermostable Broad Band Polarizing PVA-Film: Theoretical and Experimental Investigations

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Chinese Journal of Structural Chemistry 2018年第2期37卷 186-197页

作者： siyamak shahab LIUDMILA Filippovich HORA A.Almodarresiyeh MASOOME Sheikhi RAKESH Kumar Institute of Physical Organic Chemistry National Academy of Sciences of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus Belarussian State University ISEI BSU Minsk Young Researchers and Elite Club Gorgan Branch Islamic Azad University Department of Chemistry DAV University

In the present work, for the first time on the basis ofpoly （vinyl alcohol）（PVA）, 2- （4-dimethylaminostyryl）-l-ethylquinolinium iodide （quinaldine red （QR）） and trisodium （4E）-5-oxo- 1-（4-sulfonatophenyl）-4-[（4-sulfonatophenyl）hydrazono]-3 pyrazolecarboxylate （tartrazine （T））, thermostable polarizing film in a wide range of spectra （λmax=394-511 nm） with polarization efficiency （PE） = 98% in absorption maximum and stretching degree （Rs） = 3.5 was developed. The basic spectral-polarization parameters （polarization efficiency and transmittance） of oriented colored PVA-films were measured and discussed. During the work it was found that oriented PVA-films are the phenomenon of anisotropy of thermal conductivity （λ｜/λ⊥）. It is a very important parameter for the development of thermostable PVA-polarizing films. For the first time quantum-chemical calculations using density functional theory （DFT） approach for structural analysis and electronic spectrum of the QR were carried out via the B3LYP/dgdzvp and TDB3LYP/dgdzvp methods. Interpretation of absorption strips in visible region of spectrum was also reported. The excitation energies, electronic transitions and oscillator strengths for the studied structures have also been calculated （B3LYP/dgdzvp）. The NBO analysis and Mulliken atomic charges of the QR were carried out.

关键词： thermostable broad band polarizer fdm Quinaldine Red Tartrazine electronicspectrum anisotropy of thermal conductivity

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Theoretical Study of Adsorption Behavior of Vemurafenib Drug over BNNT(5,5-9) as a Factor of Drug Delivery: a DFT Study

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Chinese Journal of Structural Chemistry 2020年第8期39卷 1422-1436,1358页

作者： MASOOME Sheikhi siyamak shahab HORA Alhosseini Almodarresiyeh MEHRNOOSH Khaleghian RAKESH Kumar ALEKSANDRA Strogova Young Researchers and Elite Club Gorgan BranchIslamic Azad UniversityGorganIran Belarusian State University ISEI BSUMinskRepublic of Belarus Institute of Physical Organic Chemistry National Academy of Sciences of Belarus13 Surganov Str.Minsk 220072Republic of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus36 Skarina Str.Minsk 220141Republic of Belarus Department of Materials and Metallurgy Engineering Meybod UniversityMeybodIran Department of Chemistry Islamshahr BranchIslamic Azad UniversityIslamshahrIran Department of Chemistry MCM DAV College Kangra Himachal Pradesh 176001(India)

In this research,a density functional theory(DFT)calculation was performed for investigation adsorption behavior of the anticancer drug Vemurafenib on BNNT(5,5-9)by using the M06-2X/6-31 G*level of theory in the solvent *** electronic spectra of the Vemurafenib drug,BNNT(5,5-9)and complex BNNT(5,5-9)/Vemurafenib in solvent water were calculated by Time Dependent Density Functional Theory(TD-DFT)for the study of adsorption *** non-bonded interaction effects of the Vemurafenib drug with BNNT(5,5-9)on the electronic properties,natural charges and chemical shift tensors have been also *** results display the change in title parameters after process *** to the natural bond orbital(NBO)results,the molecule Vemurafenib and BNNT(5,5-9)play as both electron donor and acceptor at the complex BNNT(5,5-9)/*** the other hand,the charge transfer occurs between the bonding,antibonding or nonbonding orbitals in two molecules drug and *** a consequence,BNNT(5,5-9)can be considered as a drug delivery system for the transportation of Vemurafenib as anticancer drug within the biological systems.

关键词： vemurafenib BNNT(5,5-9) DFT charge transfer NBO

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Optimization, Spectroscopic(FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives

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Chinese Journal of Structural Chemistry 2019年第10期38卷 1615-1639,1609页

作者： siyamak shahab MASOOME Sheikhi LIUDMILA Filippovich ZANNA Ignatovich KONSTANTIN Laznev ALEXANDER Muravsky RADWAN Alnajjar SADEGH Kaviani Belarusian State University I SEI BSUMinskRepublic of Belarus Institute of Physical Organic Chemistry National Academy of Sciences of Belarus13 Surganov Str.Minsk 220072 Institute of Chemistry of New Materials National Academy of Sciences of Belarus36 Skarina Str.Minsk 220141 Young Researchers and Elite Club Gorgan BranchIslamic Azad UniversityGorganIran Department of Chemistry Faculty of ScienceUniversity of BenghaziBenghaziLibya Department of Chemistry University of Cape TownRondebosch 7701South Africa Department of Chemistry Ferdowsi University of MashhadMashhadIran

In the given research,the molecular structures of two new compounds,4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-amine(PM-1)and N-(4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-yl)-4,6-dichloro 1,3,5-1,3,5-triazin-2-amine(PM-2),have been studied with the use of density functional theory(DFT/B3LYP/MidiX)in dimethylformamide(DMF)for the first *** electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory(TD-DFT)*** computed absorption spectral data of the title compounds are in good agreement with the experimental data,thus allowing an assignment of the UV/Vis *** equilibrium geometry,the HOMO and LUMO molecular orbitals,excitation energies,oscillator strengths and Natural Bond Orbital(NBO)analysis for the molecules have also been calculated and ***-IR spectra of the title molecules are recorded and *** electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analyses were also carried *** the basis of polyvinyl alcohol(PVA)and synthesized molecules,polarizer for UV/Vis region of the spectrum has been developed.

关键词： pyrimidine DFT UV/Vis spectrum TD-DFT polarization QTAIM analysis

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DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotubefor Biological Applications

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结构化学 2019年第1期

作者： siyamak shahab MASOOME Sheikhi MEHRNOOSH Khaleghian IRYNA Balakhanava FATEMEH Azarakhshi

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Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives:Synthesis, DPPH, ABTS, Biological and DFT Investigations

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结构化学 2019年第10期

作者： siyamak shahab MASOOME Sheikhi RADWAN Alnajjar LIUDMILA Filippovich EVGENIJ Dikusar

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

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结构化学 2019年第10期

作者： siyamak shahab MASOOME Sheikhi MEHRNOOSH Khaleghian SHAMSA Sharifi SADEGH Kaviani

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