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Spectroscopic, DFT investigation and active site analysis of 2,2-diphenyl-1,3-propanediol against estrogen receptor EPR gamma

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Abstract

The compound 2,2-diphenyl-1,3-propanediol (22D13P) was very useful in the development of anti-breast cancer. The FT-IR, 13C and 1H-NMR spectra of 22D13P molecule were recorded theoretically as well as compared with experimental results. The fundamental vibrational modes were assigned based on potential energy distribution (PED)% analysis. The stabilization energy and charge distributions of 22D13P molecule were obtained through natural bond orbital analysis. In addition, the electronic properties of 22D13P molecule were analyzed via the highest occupied molecular orbital and the lowest unoccupied molecular orbital. The drug-likeness properties of 22D13P molecule were also studied. Furthermore, molecular docking was used to examine the interactions between the 22D13P molecule and 6I65 receptor from estrogen-related receptor family. The molecular dynamics simulation analysis showed that 22D13P molecule can be a potential inhibitor for breast cancer treatment.

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Acknowledgements

This study has been supported by Pamukkale University (Grant No: 2013FBE013). The authors thank Bioinformatics Resources and Applications Facility (BRAF), C-DAC, Pune, for providing the supercomputing facility.

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The authors did not receive funds, grants or other support from any organization for the submitted work.

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Authors and Affiliations

  1. Department of Medical Services and Techniques, Vocational School of Health Services, Igdir University, Igdir, Turkey

    Alpaslan Bayrakdar

  2. Department of Physics, Centre for Research and Development (CFRD), KPR Institute of Engineering and Technology, Arasur, Coimbatore, Tamil Nadu, India

    Sivanandam Magudeeswaran

  3. Department of Physics, Periyar University Post Graduate and Research Studies, Dharmapuri, Tamil Nadu, India

    Prasath Manivannan

  4. Department of Physics, RK College of Engineering, Kethanakonda, Vijayawada, Andhra Pradesh, 521456, India

    Sathya Bangaru

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  1. Alpaslan Bayrakdar
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  2. Sivanandam Magudeeswaran
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  3. Prasath Manivannan
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  4. Sathya Bangaru
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Contributions

AB involved in software, conceptualization, formal analysis, investigation, data curation, methodology, validation, writing—original draft and writing—review and editing. SM involved in software, validation, investigation and writing. PM involved in supervision and correction. Sathya Bangaru involved in software, validation, investigation and writing.

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Correspondence to Sathya Bangaru.

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Bayrakdar, A., Magudeeswaran, S., Manivannan, P. et al. Spectroscopic, DFT investigation and active site analysis of 2,2-diphenyl-1,3-propanediol against estrogen receptor EPR gamma. Res Chem Intermed 50, 1435–1454 (2024). https://doi.org/10.1007/s11164-023-05219-9

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