APPLICATION OF MATHEMATICAL MODELING AND PHYSICO-CHEMICAL ANALYSIS METHODS IN THE PREDICTION OF BIOLOGICAL ACTIVITY AND QUALITY CONTROL OF GOSSYPOL DERIVATIVES

Authors

  • ELENA V. USPENSKAYA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation https://orcid.org/0000-0003-2147-8348
  • POLYNA А. ZABORKINA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation https://orcid.org/0000-0001-8832-7603
  • EVGENIYA A. RYNDINA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation https://orcid.org/0000-0003-4023-682X
  • TATYANA V. PLETENEVA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation https://orcid.org/0000-0001-7297-980X
  • MARIYA A. MOROZOVA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation https://orcid.org/0000-0003-1586-2183
  • ILAHA V. KAZIMOVA Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
  • ANTON V. SYROESHKIN Department of Pharmaceutical and Toxicological Chemistry, Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation

DOI:

https://doi.org/10.22159/ijap.2022v14i6.46052

Keywords:

Gossypol-acetic acid; In silico methods; Pa/Pi ratios; quality control; physico-chemical analysis

Abstract

Objective: The purpose of this work was to evaluate in silico biological activity profiles of real and virtual molecular structures of gossypol derivatives and to develop methods of physico-chemical analysis to control their quality.

Methods: Substance of gossypol-acetic acid (GAA) and 14 virtual derivatives; PASS and ChemicDescript QSAR methods; low angle and dynamic laser light scattering (LALLS, DLS) methods; IR Spectroscopy – Cary 630 Fourier Transform IR Spectrometer, UV spectrometry – Cary-60 spectrophotometer, Optical microscopy (Altami BIO 2 microscope); Spirotox method for a sample’s biological activity.

Results: A distance-based topological Balaban index (J) was successfully selected by ChemicDescript analysis; the Pa meaning by PASS Online program showed maximum (from 0.8 to 0.9) variations of antitumor and antiandrogenic and minimum of antiviral activities of GAA derivatives (Pa<0.5) despite the existing literature data. Microscopy and DLS methods demonstrated the values of high powder dispersion d=0.8 nm and weak stability of colloidal particles =-0.9 mV. According to UV data =42.4±0.8 (100mL·g-1·cm-1) at λmax=380nm. The LALLS method determined the GAA dissolution rate constant in ethanol: k=0.041±0.004 s-1. The calculated activation energy values of cell biosensor death process in 1mM solution of GAA in N,N-DMF: obsEa=174.36 ± 0.45 kJ·mol-1 in comparison with the solvent medium: obsEa=213 ± 1.55 kJ·mol-1

Conclusion. The developed approach of chemometric, laser and biotesting methods can be used for identification of biologically active properties, as well as for qualitative analysis within the development of standard for pharmaceutical substance of natural polyphenols.

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Published

12-09-2022

How to Cite

USPENSKAYA, E. V., ZABORKINA P. А., RYNDINA, E. A., PLETENEVA, T. V., MOROZOVA, M. A., KAZIMOVA, I. V., & SYROESHKIN, A. V. (2022). APPLICATION OF MATHEMATICAL MODELING AND PHYSICO-CHEMICAL ANALYSIS METHODS IN THE PREDICTION OF BIOLOGICAL ACTIVITY AND QUALITY CONTROL OF GOSSYPOL DERIVATIVES. International Journal of Applied Pharmaceutics, 14(6). https://doi.org/10.22159/ijap.2022v14i6.46052

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