Core-Core Repulsion, COSMO Area and Volume, Electronic Energy, Ionization Potential and Total Energy of amygdalin amide derivative and its two hydrolytic forms in vivo

article - DOI: 10.2174/1871520620999201103201008
monograph - DOI: 10.5281/zenodo.7295357 | ISBN: 978-619-91534-4-4
ATLAS - presentation of the finale information in the most applied and convenient form of application - DOI: 10.5281/zenodo.8009390 | ISBN: 978-619-91534-5-1

... Core-Core Repulsion has the highest value at HF​​(A). This is an indicator of a slight reorientation of the proton centers, which is confirmed by the slight geometric deformation observed in this form. COSMO Area and Volume grow in the direction from the ammonia-saturated to the hydroxy-saturated hydrolytic molecular form. These circumstances indicate that HF ​​(B) occupies a larger geometric volume (along with associated blood / water / intercellular fluid / CSF), which minimizes the shielding of externally charged molecules (including dipoles, ions, domains, etc.). This is confirmed by the lower ionization energy compared to HF(A). This effect is not decisive in the expression of total energy (i.e. total energy affects ionization potential, not the other way around). It is apparently lower than BF(A), and is relatively the same in HF(A) and HF(B).

Therefore, in terms of Core-Core Repulsion, COSMO Area and Volume, Electronic Energy, Ionization Potential and Total Energy, the environment around the tumor cell tends to support hydrolysis to HF(B).

There is a certain dualism in this summary: Provided that the reorientation in space is due to the elimination of energy and / or partial charges, and they in turn increase the polar hydration volume (an integral part of the total volume of the molecule), non-uniform polarization inside the basic structure of the molecule under relatively constant conditions. The latter is an indisputable fact, since the in vivo medium is buffered to both pH and temperature....