387
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
MULTISCALE THEORETICAL INVESTIGATION OF HEAVY METAL AND
ORGANIC POLLUTANT SORPTION ON FUNCTIONALIZED CELLULOSE
DERIVATIVES
Nu galie I.N.1
Ma asulo M.B.1
Abilkasimo A.B.2
1Ins i u e o polyme chemis y and physics, Tashken , Uzbekis an
2Kimyo In e na ional Uni e si y, Tashken , Uzbekis an
e-mail: [email p o ec ed], [email p o ec ed],
phone: (71)-241-85-94, (91)-136-40-04
h ps://doi.o g/10.5281/zenodo.17339326
Rele ance: Wa e con amina ion by hea y me als (Pb²⁺, Cd²⁺, Ni²⁺), me alloid ions (As(III),
As(V), C (VI)), and pe sis en o ganic pollu an s (phenolic de i a i es, pha maceu ical esidues,
dyes) emains a majo en i onmen al conce n wo ldwide. Con en ional wa e ea men me hods a e
o en insu icien o achie e bo h high e iciency and selec i i y. In his con ex , biopolyme ic
so ben s based on modi ied cellulose o e signi ican ad an ages due o hei biocompa ibili y,
a ailabili y, and ease o unc ionaliza ion. Dialdehyde cellulose g a ed wi h hiosemica bazide
(DAC@TCH) and i s hiol- unc ionalized de i a i e (DAC@TCH–SH) a e pa icula ly p omising
candida es o he selec i e binding o oxic me al ions and o ganic pollu an s.
Objec i e: The p esen s udy aims o p o ide a comp ehensi e heo e ical in es iga ion o he
so p ion p ope ies o DAC@TCH and DAC@TCH–SH owa d hea y me als, oxyanions o a senic
and ch omium, and ep esen a i e o ganic pollu an s using densi y unc ional heo y (DFT), quan um
heo y o a oms in molecules (QTAIM), molecula o bi al analysis, and molecula docking.
Ma e ials and Me hods: All s uc u es we e op imized, and binding ene gies we e calcula ed
a he ωB97X-D/de 2-TZVP le el wi h he SMD sol a ion model o wa e . Coun e poise co ec ions
we e applied o accoun o basis se supe posi ion e o (BSSE), and he modynamic co ec ions
(ΔG298) we e included. Dono –accep o in e ac ions we e examined by Na u al Bond O bi al (NBO)
analysis. The spa ial dis ibu ion o he elec on densi y and bond c i ical poin s we e analyzed ia
QTAIM. Elec onic p ope ies, including HOMO–LUMO gaps and p ojec ed densi y o s a es
(PDOS), we e employed o discuss he na u e o he in e ac ions. Molecula docking was pe o med
o e alua e he an imic obial po en ial o he so ben –pollu an complexes agains bac e ial p o eins
o Esche ichia coli and S aphylococcus au eus.
Resul s: DFT calcula ions e ealed ha Pb²⁺ and Cd²⁺ exhibi he s onges in e ac ions wi h
DAC@TCH–SH, wi h signi ican ly enhanced binding due o S-dono coo dina ion. Ni ogen and
oxygen dono s p o ided weake s abiliza ion, consis en wi h HSAB p inciples. Fo oxyanions As(V)
and C (VI), so p ion was domina ed by hyd ogen-bonding ne wo ks in ol ing NH and OH g oups,
wi h li le e ec o hiol modi ica ion. O ganic pollu an s displayed a iable beha io : e acycline
and me hylene blue showed s ong binding h ough a combina ion o hyd ogen bonding, π–π
s acking, and elec os a ics, while bisphenol A and 4-ni ophenol bound mode a ely. QTAIM
con i med pa ial co alency in Pb–S bonds (ρ( ) ≈ 0.08 a.u.) and closed-shell cha ac e is ics o
hyd ogen-bond in e ac ions wi h oxyanions. Molecula docking sugges ed ha so ben –pollu an
complexes could in e ac wi h bac e ial p o eins, highligh ing a po en ial an imic obial syne gy.
Conclusions: This s udy demons a es ha hiol unc ionaliza ion ma kedly enhances he
so p ion pe o mance o cellulose-based adso ben s owa d so hea y me als (Pb²⁺, Cd²⁺), while
main aining high ac i i y agains oxyanions and o ganic pollu an s. DAC@TCH–SH exhibi s dual
388
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
unc ionali y, se ing bo h as an e ec i e so ben and as a po en ial an imic obial agen . The ob ained
esul s p o ide heo e ical guidance o he a ional design o mul i unc ional biopolyme -based
ma e ials o wa e pu i ica ion and en i onmen al p o ec ion.
