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Yıl 2018, Cilt: 22 Sayı: 3, 443 - 449, 27.06.2025

Yulia Polkovnikova Kseniya Koryanova Halahakoon Amila Jeewantha

https://doi.org/10.12991/jrp.2018.85

Öz

Kaynakça

  • [1] Aubert-Pouessel A. Preparation of PLGA microparticles by an emulsion-extraction process using glycofurol as polymer solvent. Pharm Res. 2004;21:2384-2391.
  • [2] Jachowicz RE, Nürnberg E, Pieszczek B, Kluczykowska B, Maciejewska A. Solid dispersion of ketoprofen in pellets. Int J Pharmaceut. 2000;206(1):13-21.
  • [3] Senuma Y, Lowe C, Zweifel Y, Hilborn JG, Marison I. Alginate hydrogel microspheres and microcapsules prepared by spinning disk atomization. Biotechnol Bioeng. 2000;67:616-622.
  • [4] Sugiura S, Oda T, Izumida Y, Aoyagi Y, Satake M, Ochiai A, Ohkohchi N, Nakajima M. Generation of monodisperse alginate microbeads and in situ encapsulation of cell in microfluidic device. Biomaterials. 2005;26:3327-3331.
  • [5] Silva MP, Tulini FL, Marcela MR, Penning М, Fávaro-Trindade CS, Poncelet D. Microcapsules loaded with the probiotic Lactobacillus paracasei BGP-1 produced by co-extrusion technology using alginate/shellac as wall material: Characterization and evaluation of drying processes. Food Res Int. 2016;89(1):582-590.
  • [6] Ding J, Li J, Shirui Mao. Development and evaluation of vinpocetine inclusion complex for brain targeting. Asian J Pharm Sci. 2015;10:114-120.
  • [7] Polkovnikova YA, Slivkin AI. Vinpocetine release from a microencapsulated form. Pharm Chem J. 2016;50(8):553-555.
  • [8] Polkovnikova YA. Studies on the development of encapsulated formulations of vinpocetine. Russ J Biopharmaceut. 2015;7(4):31-36.
  • [9] Hills AG. pH and the HENDERSON-HASSELBALCH equation. Am J Med. 1973;55:131-133.
  • [10] Miyamoto H, Rein DM, Kazuyoshi U, Yamane C, Cohen Y. Molecular dynamics simulation of cellulose-coated oil-in-water emulsions. Cellulose. 2017;24(7):2699-2711.
  • [11] Hui-dong Zheng, Wu F, Wang B, Wu Y. Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water. Comput Theor Chem. 2011;970:66-72.
  • [12] Clare BW, Supuran CT. Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in QSAR studies. J Mol Struct (Theochem). 1998;428:109-121.
  • [13] Brian J. Teppen. Hyperchem, release 2: molecular modeling for the personal computer. J Chem Inf Comput Sci. 1992;32:757-759.
  • [14] Devlin PJ, Finley JW, Stephens PJ, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields: a comparison of local, nonlocal, and hybrid density functionals. J Phys Chem. 1994;98:11623-11627.
  • [15] Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, et al. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc. 1995;117:5179-5197.
  • [16] Berendsen HJC, Postma JPM, Gunsteren WF, DiNola A, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys. 1984;81:3684-3690.
  • [17] Bykov D, Petrenko T, Izsák R, Kossman S, Becker U, Neese F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations. Mol Phys. 2015;113:1961.
  • [18] Greiner M, Sonnleitner B, Mailänder M, Briesen H. Modeling complex and multi-component food systems in molecular dynamics simulations on the example of chocolate conching. Food Funct. 2014;5:235-242.
  • [19] Feller SE. Molecular dynamics simulations of lipid bilayers. Curr Opin Colloid Interface Sci. 2000;5:217-223.
  • [20] Leo D, Maranon J. Confined water/oil interface. Molecular dynamics study. J Mol Struct (Theochem). 2004;672:221-229.
  • [21] Sedghi M, Piri M, Goual L. Atomistic molecular dynamics simulations of crude oil/brine displacement in calcite mesopores. Langmuir. 2016;32:3375-3384.

Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate

Yıl 2018, Cilt: 22 Sayı: 3, 443 - 449, 27.06.2025

Yulia Polkovnikova Kseniya Koryanova Halahakoon Amila Jeewantha

https://doi.org/10.12991/jrp.2018.85

Öz

Microencapsulation is a method of obtaining traditional materials in a unique form that is able to protect substances from the effects of environmental factors that cause their decomposition. This method is used in medicine and pharmacy, where drugs and enzymes are encapsulated in biodegradable microcapsules. The aim of the study was a possibility of the use of sodium alginate for microencapsulation of vinpocetine on the basis of comparative analysis of thermodynamic characteristics concerned with the efficiency of vinpocetine release from sodium alginate into water and ethanol. The following methods of investigations were applied: The molecular modeling of the process of vinpocetine release from the microcapsules into various media was carried out for: water with pH value 2.0, 7.0, and ethyl alcohol 95%. The molecular dynamics method in the Bioevrik program was implemented to the modeling “polymer-vinpocetine” systems in the aqueous and ethanol environments. Results of the study: It was found that vinpocetine release is mostly energy-efficient into aqueous medium with рН=2, as compared with aqueous medium at рН= 7 and 95% ethyl alcohol.

Anahtar Kelimeler

Microcapsules vinpocetine sodium alginate molecular dynamics quantum chemistry

Kaynakça

  • [1] Aubert-Pouessel A. Preparation of PLGA microparticles by an emulsion-extraction process using glycofurol as polymer solvent. Pharm Res. 2004;21:2384-2391.
  • [2] Jachowicz RE, Nürnberg E, Pieszczek B, Kluczykowska B, Maciejewska A. Solid dispersion of ketoprofen in pellets. Int J Pharmaceut. 2000;206(1):13-21.
  • [3] Senuma Y, Lowe C, Zweifel Y, Hilborn JG, Marison I. Alginate hydrogel microspheres and microcapsules prepared by spinning disk atomization. Biotechnol Bioeng. 2000;67:616-622.
  • [4] Sugiura S, Oda T, Izumida Y, Aoyagi Y, Satake M, Ochiai A, Ohkohchi N, Nakajima M. Generation of monodisperse alginate microbeads and in situ encapsulation of cell in microfluidic device. Biomaterials. 2005;26:3327-3331.
  • [5] Silva MP, Tulini FL, Marcela MR, Penning М, Fávaro-Trindade CS, Poncelet D. Microcapsules loaded with the probiotic Lactobacillus paracasei BGP-1 produced by co-extrusion technology using alginate/shellac as wall material: Characterization and evaluation of drying processes. Food Res Int. 2016;89(1):582-590.
  • [6] Ding J, Li J, Shirui Mao. Development and evaluation of vinpocetine inclusion complex for brain targeting. Asian J Pharm Sci. 2015;10:114-120.
  • [7] Polkovnikova YA, Slivkin AI. Vinpocetine release from a microencapsulated form. Pharm Chem J. 2016;50(8):553-555.
  • [8] Polkovnikova YA. Studies on the development of encapsulated formulations of vinpocetine. Russ J Biopharmaceut. 2015;7(4):31-36.
  • [9] Hills AG. pH and the HENDERSON-HASSELBALCH equation. Am J Med. 1973;55:131-133.
  • [10] Miyamoto H, Rein DM, Kazuyoshi U, Yamane C, Cohen Y. Molecular dynamics simulation of cellulose-coated oil-in-water emulsions. Cellulose. 2017;24(7):2699-2711.
  • [11] Hui-dong Zheng, Wu F, Wang B, Wu Y. Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water. Comput Theor Chem. 2011;970:66-72.
  • [12] Clare BW, Supuran CT. Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in QSAR studies. J Mol Struct (Theochem). 1998;428:109-121.
  • [13] Brian J. Teppen. Hyperchem, release 2: molecular modeling for the personal computer. J Chem Inf Comput Sci. 1992;32:757-759.
  • [14] Devlin PJ, Finley JW, Stephens PJ, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields: a comparison of local, nonlocal, and hybrid density functionals. J Phys Chem. 1994;98:11623-11627.
  • [15] Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, et al. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc. 1995;117:5179-5197.
  • [16] Berendsen HJC, Postma JPM, Gunsteren WF, DiNola A, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys. 1984;81:3684-3690.
  • [17] Bykov D, Petrenko T, Izsák R, Kossman S, Becker U, Neese F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations. Mol Phys. 2015;113:1961.
  • [18] Greiner M, Sonnleitner B, Mailänder M, Briesen H. Modeling complex and multi-component food systems in molecular dynamics simulations on the example of chocolate conching. Food Funct. 2014;5:235-242.
  • [19] Feller SE. Molecular dynamics simulations of lipid bilayers. Curr Opin Colloid Interface Sci. 2000;5:217-223.
  • [20] Leo D, Maranon J. Confined water/oil interface. Molecular dynamics study. J Mol Struct (Theochem). 2004;672:221-229.
  • [21] Sedghi M, Piri M, Goual L. Atomistic molecular dynamics simulations of crude oil/brine displacement in calcite mesopores. Langmuir. 2016;32:3375-3384.
Toplam 21 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular İlaç Dağıtım Teknolojileri
Bölüm Articles
Yazarlar

Yulia Polkovnikova 0000-0003-0123-9526

Kseniya Koryanova 0000-0003-1571-9301

Halahakoon Amila Jeewantha 0000-0002-4046-0859

Yayımlanma Tarihi 27 Haziran 2025
Yayımlandığı Sayı Yıl 2018 Cilt: 22 Sayı: 3

Kaynak Göster

APA Polkovnikova, Y., Koryanova, K., & Jeewantha, H. A. (2025). Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate. Journal of Research in Pharmacy, 22(3), 443-449. https://doi.org/10.12991/jrp.2018.85
AMA Polkovnikova Y, Koryanova K, Jeewantha HA. Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate. J. Res. Pharm. Haziran 2025;22(3):443-449. doi:10.12991/jrp.2018.85
Chicago Polkovnikova, Yulia, Kseniya Koryanova, ve Halahakoon Amila Jeewantha. “Quantum-Chemical Free Energy Calculation of Vinpocetine Molecule Release from Sodium Alginate”. Journal of Research in Pharmacy 22, sy. 3 (Haziran 2025): 443-49. https://doi.org/10.12991/jrp.2018.85.
EndNote Polkovnikova Y, Koryanova K, Jeewantha HA (01 Haziran 2025) Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate. Journal of Research in Pharmacy 22 3 443–449.
IEEE Y. Polkovnikova, K. Koryanova, ve H. A. Jeewantha, “Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate”, J. Res. Pharm., c. 22, sy. 3, ss. 443–449, 2025, doi: 10.12991/jrp.2018.85.
ISNAD Polkovnikova, Yulia vd. “Quantum-Chemical Free Energy Calculation of Vinpocetine Molecule Release from Sodium Alginate”. Journal of Research in Pharmacy 22/3 (Haziran 2025), 443-449. https://doi.org/10.12991/jrp.2018.85.
JAMA Polkovnikova Y, Koryanova K, Jeewantha HA. Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate. J. Res. Pharm. 2025;22:443–449.
MLA Polkovnikova, Yulia vd. “Quantum-Chemical Free Energy Calculation of Vinpocetine Molecule Release from Sodium Alginate”. Journal of Research in Pharmacy, c. 22, sy. 3, 2025, ss. 443-9, doi:10.12991/jrp.2018.85.
Vancouver Polkovnikova Y, Koryanova K, Jeewantha HA. Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate. J. Res. Pharm. 2025;22(3):443-9.