Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation

Abstract

Cancer metastasis or the spread of cancer cells from main tumor to other parts of the body is the most common cause of morbidity and mortality in cancer patients. Due to applications of risedronate (RES) and zoledronate (ZLA) in the medical field, the solvation effects, reactivity studies, and molecular dynamics (MD) are reported. The solvation-free energy in water (hydration-free energy) indicates good solubility in an aqueous medium, a factor that corroborates the biological activity. The O…H distances (P=O to OH) gives interactions in vacuum and solvents. Change in free energy for the RES and ZLA with both solvents indicated the process happen in spontaneously. Van der walls interactions demonstrated that the intramolecular hydrogen bonds at O4–C15 (RES) and at O8–H21, O3–H22, N10–H19, and O6–H17 (ZLA). MD and simulation of the ligand bound main WNT5A were studied in details to understand the nature of possible binding motifs and structurally stable conformations.

Keywords:

• DFT
• MD simulations
• wavefunction reactivity analysis
• risedronate
• zoledronate

Acknowledgments

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by Princess Nourah bint Abdulrahman University Researchers Supporting Project number [PNURSP2022R13], Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.