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
Jumabae F.R.
Abdulloe a M.G.
Sha ipo A.T.
Tashken Pha maceu ical Ins i u e, Uzbekis an
E-mail: [email p o ec ed]. Tel . +998998938750
h ps://doi.o g/10.5281/zenodo.17339159
Rele ance: Lipoic acid (LA) is a sul u -con aining o ganic compound wi h powe ul
an ioxidan p ope ies, neu alizing ee adicals and educing oxida i e s ess. This helps p e en
diseases such as skin aging, neu odegene a i e diso de s, cance , and ca dio ascula diseases. Lipoic
acid also ac i a es li e enzymes, which helps in de oxi ica ion, emo al o oxins and hea y me als,
and main aining li e heal h. Due o he imp o emen o he body's me abolism, LA is used in
medicine as a d ug o he ea men o diabe es and cance . I s an ioxidan ac i i y also helps p o ec
cells om damage caused by oxida i e s ess, slowing down he aging p ocess, imp o ing issue
egene a ion, and main aining cellula heal h a he molecula le el. Lipoic acid, he e o e, becomes
no only an impo an elemen in he he apeu ic app oach, bu also a p omising means o he
p e en ion o many diseases associa ed wi h me abolic diso de s and aging o he body.
The pu pose o he s udy is o analyze molecula ene gy, which helps o unde s and how
molecules in e ac in a s uc u e, wha o ces in luence hei beha io , and how hese in e ac ions
a ec hei physicochemical p ope ies.
Ma e ials and me hods: C ys alExplo e 17.5 so wa e was used o analyze he ene gy
s uc u e.
Resul s: In his wo k, he molecula s uc u e o lipoic acid was s udied using C ys alExplo e
17.5. Ene gy s uc u e analysis is used o in es iga e he in e ac ion pa e n and pai wise
in e molecula bonds. The o al ene gy calcula ions ake in o accoun pa ame e s such as elec os a ic,
pola iza ion, dispe sion, and exchange- epulsion ene gies. Using he B3LYP/6-31G(d,p) basis se ,
he o al in e ac ion ene gy is de e mined by c ea ing a clus e wi h a adius o 3.8 Å a ound he
selec ed molecule using C ys alExplo e 17.5. The o al in e ac ion ene gy is calcula ed om he
in e ac ions o molecula pai s, which a e di ided in o ou ene gy componen s: elec os a ic (E ele),
pola iza ion (Epol), dispe sion (Edis), and exchange- epulsion (E e ). Each o hese componen s is
mul iplied by he co esponding scaling ac o : 1.057 o elec os a ics, 0.740 o pola iza ion, 0.871
o dispe sion, and 0.618 o exchange- epulsion. In his analy ical s uc u e, he cylind ical shape
ep esen s he in ensi y o in e ac ion ene gies such as he Coulomb ene gy ( ed), dispe sion ene gy
(g een), and o al ene gy (blue). Analysis o he ene gy s uc u e shows ha he o al ene gy (-139.4
kJ/mol) is he majo componen , accoun ing o he majo i y o he dispe sion ene gy (-133.9 kJ/mol).
O he ene gy componen s calcula ed include elec os a ic ene gy (-46.1 kJ/mol), pola iza ion ene gy
(-20.8 kJ/mol), and exchange- epulsion ene gy (66.7 kJ/mol).
Conclusions: Ene gy s uc u e analysis shows ha he o al in e ac ion ene gy o molecules is
mainly de e mined by dispe sion ene gy. Elec os a ic and pola iza ion ene gies ha e a smalle
con ibu ion, and he exchange- epulsion ene gy, wi h a posi i e alue, e lec s he epulsi e o ces
be ween molecules. These da a a e use ul o unde s anding molecula in e ac ions and hei in luence
on he physicochemical p ope ies o ma e ials.
