Experimental FTIR characterization of kidney stones, DFT analysis of CaC2O4 and its interactions with lysozyme

Authors

  • Arjun Acharya Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal https://orcid.org/0000-0002-3623-0436
  • Madan Khanal Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal https://orcid.org/0009-0002-9680-2982
  • Rajesh Maharjan Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal
  • Kalpana Gyawali Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal
  • Kamal Khanal Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal
  • Mohan Bahadur Kshetri Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal
  • Bhoj Raj Luitel Department of Urology and Kidney Transplant Surgery, Tribhuvan University , Teaching Hospital, Institute of Medicine, Maharajgung, Kathmandu 44600,Nepal
  • Rameshwar Adhikari Central Department of Chemistry, Tribhuvan University, Kathmandu 44600, Nepal
  • Deependra Das Mulmi Nanomaterials Research Laboratory, Nepal Academy of Science and Technology, Lalitpur 44700, Nepal
  • Tika Ram Lamichhane Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal
  • Hari Prasad Lamichhane Central Department of Physics, Tribhuvan University, Kathmandu 44600, Nepal

DOI:

https://doi.org/10.3126/bibechana.v21i3.68781

Keywords:

Kidney stone, Calcium oxalate, Lysozyme, Fourier transform infrared spectroscopy, Density functional theory, Molecular docking, Nephrolithiasis

Abstract

Kidney stone is an alarming global disease due to its rising incidence and prevalence. FTIR spectroscopic analysis reveals that calcium oxalate is one of the most frequent chemical constituents in kidney stones. DFT calculations indicate that the calcium oxalate can interact through charge transfer process in biological activities. Among various proteins, lysozyme is one of the promoter proteins in nephrolithiasis of calcium oxalate type kidney stone. The location, conformation and interactions of calcium oxalate with the active residues of lysozyme contribute the binding energy of -4.18 kcal/mol. The characterization of kidney stones, DFT calculations of calcium oxalate, and binding interactions of calcium oxalate-lysozyme complex contribute to the understanding of nephrolithiasis.

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Published

2024-10-03

How to Cite

Acharya, A., Khanal, M., Maharjan, R., Gyawali, K., Khanal, K., Kshetri, M. B., Luitel, B. R., Adhikari, R., Mulmi, D. D., Lamichhane, T. R., & Lamichhane, H. P. (2024). Experimental FTIR characterization of kidney stones, DFT analysis of CaC2O4 and its interactions with lysozyme. BIBECHANA, 21(3), 311–320. https://doi.org/10.3126/bibechana.v21i3.68781

Issue

Vol. 21 No. 3 (2024)

Section

Research Articles

License

Copyright (c) 2024 The Author(s)

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