380
Volume 5, Issue 10: Special Issue
(EJAR)
ISSN: 2181-2020
MPHAPP
THE 6TH INTERNATIONAL SCIENTIFIC AND PRACTICAL
CONFERENCE
“
MODERN PHARMACEUTICS: ACTUAL
PROBLEMS AND PROSPECTS
”
TASHKENT, OCTOBER 17, 2025
in-academy.uz
ANALYSIS OF MOLECULAR INTERACTIONS OF THE ENERGY STRUCTURE OF
LIPOIC ACID
Jumabaev F.R.
Abdulloeva M.G.
Sharipov A.T.
Tashkent Pharmaceutical Institute, Uzbekistan
E-mail: farhodjumaboyev1@gmail.com. Tel . +998998938750
https://doi.org/10.5281/zenodo.17339159
Relevance:
Lipoic acid (LA) is a sulfur-containing organic compound with powerful
antioxidant properties, neutralizing free radicals and reducing oxidative stress. This helps prevent
diseases such as skin aging, neurodegenerative disorders, cancer, and cardiovascular diseases. Lipoic
acid also activates liver enzymes, which helps in detoxification, removal of toxins and heavy metals,
and maintaining liver health. Due to the improvement of the div's metabolism, LA is used in
medicine as a drug for the treatment of diabetes and cancer. Its antioxidant activity also helps protect
cells from damage caused by oxidative stress, slowing down the aging process, improving tissue
regeneration, and maintaining cellular health at the molecular level. Lipoic acid, therefore, becomes
not only an important element in the therapeutic approach, but also a promising means for the
prevention of many diseases associated with metabolic disorders and aging of the div.
The purpose of the study is
to analyze molecular energy, which helps to understand how
molecules interact in a structure, what forces influence their behavior, and how these interactions
affect their physicochemical properties.
Materials and methods: CrystalExplorer
17.5 software was used to analyze the energy
structure.
Results:
In this work, the molecular structure of lipoic acid was studied using CrystalExplorer
17.5. Energy structure analysis is used to investigate the interaction pattern and pairwise
intermolecular bonds. The total energy calculations take into account parameters such as electrostatic,
polarization, dispersion, and exchange-repulsion energies. Using the B3LYP/6-31G(d,p) basis set,
the total interaction energy is determined by creating a cluster with a radius of 3.8 Å around the
selected molecule using CrystalExplorer 17.5. The total interaction energy is calculated from the
interactions of molecular pairs, which are divided into four energy components: electrostatic (E
ele
),
polarization (E
pol
), dispersion (E
dis
), and exchange-repulsion (E
er
). Each of these components is
multiplied by the corresponding scaling factor: 1.057 for electrostatics, 0.740 for polarization, 0.871
for dispersion, and 0.618 for exchange-repulsion. In this analytical structure, the cylindrical shape
represents the intensity of interaction energies such as the Coulomb energy (red), dispersion energy
(green), and total energy (blue). Analysis of the energy structure shows that the total energy (-139.4
kJ/mol) is the major component, accounting for the majority of the dispersion energy (-133.9 kJ/mol).
Other energy components calculated include electrostatic energy (-46.1 kJ/mol), polarization energy
(-20.8 kJ/mol), and exchange-repulsion energy (66.7 kJ/mol).
Conclusions:
Energy structure analysis shows that the total interaction energy of molecules is
mainly determined by dispersion energy. Electrostatic and polarization energies have a smaller
contribution, and the exchange-repulsion energy, with a positive value, reflects the repulsive forces
between molecules. These data are useful for understanding molecular interactions and their influence
on the physicochemical properties of materials.
