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Syed MM, Doshi PJ, Bharshankh A, et al. Repurposing of genistein as anti-sickling agent: elucidation by multi spectroscopic, thermophoresis, and molecular modeling techniques. J Biomol Struct Dyn. 2020;1-13doi: 10.1080/07391102.2020.1852967.
Syed, M. M., Doshi, P. J., Bharshankh, A., Dhavale, D. D., Kate, S. L., Kulkarni, G., Doshi, J. B., & Kulkarni, M. V. (2020). Repurposing of genistein as anti-sickling agent: elucidation by multi spectroscopic, thermophoresis, and molecular modeling techniques. Journal of biomolecular structure & dynamics, 1-13. https://doi.org/10.1080/07391102.2020.1852967
Syed, Muntjeeb M, et al. "Repurposing of genistein as anti-sickling agent: elucidation by multi spectroscopic, thermophoresis, and molecular modeling techniques." Journal of biomolecular structure & dynamics vol. (2020): 1-13. doi: https://doi.org/10.1080/07391102.2020.1852967
Syed MM, Doshi PJ, Bharshankh A, Dhavale DD, Kate SL, Kulkarni G, Doshi JB, Kulkarni MV. Repurposing of genistein as anti-sickling agent: elucidation by multi spectroscopic, thermophoresis, and molecular modeling techniques. J Biomol Struct Dyn. 2020 Dec 11;1-13. doi: 10.1080/07391102.2020.1852967. Epub 2020 Dec 11. PMID: 33305701.
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J Biomol Struct Dyn. 2020 Dec 11;1-13. doi: 10.1080/07391102.2020.1852967. Epub 2020 Dec 11.

Repurposing of genistein as anti-sickling agent: elucidation by multi spectroscopic, thermophoresis, and molecular modeling techniques.

Journal of biomolecular structure & dynamics

Muntjeeb M Syed, Pooja J Doshi, Ankita Bharshankh, Dilip D Dhavale, Sudam L Kate, Girish Kulkarni, Jignesh B Doshi, Mohan V Kulkarni

Affiliations

  1. Department of Chemistry, Savitribai Phule Pune University (Formerly University of Pune), Pune, Maharashtra, India.
  2. Maharashtra Arogya Mandal's, Sumatibhai Shah Ayurved Ahavidyalaya - College of Ayurveda and Research Centre Hadapsar, Pune, Maharashtra, India.
  3. Toxoid Purification Department, Serum Institute of India Ltd, Hadapsar, Pune, Maharashtra, India.

PMID: 33305701 DOI: 10.1080/07391102.2020.1852967

Abstract

Sickle cell disease (SCD) is a major medical problem in which mono-therapeutic interventions have so far shown only limited effectiveness. We studied the repurpose of genistein, which could prevent sickle hemoglobin from polymerizing under hypoxic conditions in this disease. Genistein an important nutraceutical molecule found in soybean. The present study examines the repurposing genistein as an anti- sickling agent. Genistein shows inhibition of Hb S polymerization as well as a sickle reversal. Also, we have explored the interaction of the genistein with sickle hemoglobin (Hb S), using fluorescence, far-UV-CD spectroscopy, MicroScale Thermophoresis (MST), FTIR, combined with molecular modeling computations. The quenching constant decreases with increasing temperature, a characteristic that coincides with the static type of quenching mechanism. Temperature-dependent fluorescence measurements and molecular modeling studies reveal that apart from the hydrogen bonding, electrostatic interactions also play a crucial role in genistein and Hb S complex formation.

Keywords: Sickle cell disease; genistein; repurposing; sickle hemoglobin and molecular modeling

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