Computer simulation of sulfated chitosan derivatives

被引：1

作者：

Burkhanova, N. J. ^{[1
]}

Nurgaliev, I. N. ^{[1
]}

Rakhmanova, V. N. ^{[1
]}

Rashidova, S. Sh ^{[1
]}

机构：

[1] Acad Sci Uzbek, Inst Polymer Chem & Phys, Tashkent 100128, Uzbekistan

来源：

INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING | 2023年 / 12卷 / 01期

关键词：

Computer simulation; chitosan; sulfated chitosan; chemical modification; quantum-chemical method; DENSITY-FUNCTIONAL THEORY; CHITIN; REACTIVITY; CELLULOSE;

D O I：

10.1142/S2047684122500142

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In recent years, use of chitosan (CS) nanoparticles as nanocarriers received much attention due to their bio-degradability, biocompatibility and non-toxicity. Water-soluble sulfated CS derivatives are widely used as anticoagulant and antiviral drugs. The chitosan sulfates (CSS) containing one-to-three sulfate groups were investigated using the DTF. The energy gap (Delta E), electronegativity (chi), electron affinity (EA), chemical potential (mu), ionization potential (IP), hardness (eta), softness (sigma), electrophilicity index (omega), and maximum charge transfer index (N-max) were obtained by the R3LYP/6-31++G(d,p) method. The electronic and thermodynamic properties, Mulliken atomic charges of sulfated chitosan with different contents of sulfate groups were obtained using the B3LYP/6-31++G(d,p) method.

引用

页数：12

共 50 条

[41] Chitosan and Its Derivatives as Nanocarriers for Drug Delivery [J].

Biswas, Ranu ;

Mondal, Sourav ;

Ansari, Md Ahesan ;

Sarkar, Tanima ;

Condiuc, Iustina Petra ;

Trifas, Gisela ;

Atanase, Leonard Ionut .

MOLECULES, 2025, 30 (06)

[42] Synthesis and properties of acylated chitin and chitosan derivatives [J].

Vasnev, VA ;

Tarasov, AI ;

Markova, GD ;

Vinogradova, SV ;

Garkusha, OG .

CARBOHYDRATE POLYMERS, 2006, 64 (02) :184-189

[43] Cosmetics and Cosmeceutical Applications of Chitin, Chitosan and Their Derivatives [J].

Aranaz, Inmaculada ;

Acosta, Niuris ;

Civera, Concepcion ;

Elorza, Begona ;

Mingo, Javier ;

Castro, Carolina ;

de los Llanos Gandia, Maria ;

Heras Caballero, Angeles .

POLYMERS, 2018, 10 (02)

[44] Synthesis of Phosphorus-Containing Chitosan Derivatives [J].

Lebouc, Fanny ;

Dez, Isabelle ;

Gulea, Mihaela ;

Madec, Pierre-Jean ;

Jaffres, Paul-Alain .

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2009, 184 (04) :872-889

[45] Applications of cellulose and chitin/chitosan derivatives and composites as antibacterial materials: current state and perspectives [J].

Khattak, Shahia ;

Wahid, Fazli ;

Liu, Ling-Pu ;

Jia, Shi-Ru ;

Chu, Li-Qiang ;

Xie, Yan-Yan ;

Li, Zi-Xuan ;

Zhong, Cheng .

APPLIED MICROBIOLOGY AND BIOTECHNOLOGY, 2019, 103 (05) :1989-2006

[46] Fishery waste valorization: Sulfated ZrO2 as a heterogeneous catalyst for chitin and chitosan depolymerization [J].

Pappalardo, Valeria ;

Remadi, Yassine ;

Cipolla, Laura ;

Scotti, Nicola ;

Ravasio, Nicoletta ;

Zaccheria, Federica .

FRONTIERS IN CHEMISTRY, 2022, 10

[47] Naturally Occurring Chitosan and Chitosan Derivatives: A Review [J].

Yadav, Hemant K. S. ;

Joshi, Gunjan B. ;

Singh, Mangla N. ;

Shivakumar, Hoskote G. .

CURRENT DRUG THERAPY, 2011, 6 (01) :2-11

[48] 6-O-Sulfated Chitosan Promoting the Neural Differentiation of Mouse Embryonic Stem Cells [J].

Ding, Kaiguo ;

Wang, Yanyun ;

Wang, Hongwei ;

Yuan, Lin ;

Tan, Min ;

Shi, Xiujuan ;

Lyu, Zhonglin ;

Liu, Yan ;

Chen, Hong .

ACS APPLIED MATERIALS & INTERFACES, 2014, 6 (22) :20043-20050

[49] Using Chitosan or Chitosan Derivatives in Cancer Therapy [J].

Shakil, Md Salman ;

Mahmud, Kazi Mustafa ;

Sayem, Mohammad ;

Niloy, Mahruba Sultana ;

Halder, Sajal Kumar ;

Hossen, Md. Sakib ;

Uddin, Md. Forhad ;

Hasan, Md. Ashraful .

POLYSACCHARIDES, 2021, 2 (04) :795-816

[50] Investigation of inhibitory effect of sulfated chitosan oligomer on human heparanase enzyme: in silico and in vitro studies [J].

Kocabay, Samet ;

Alagoez, M. Abdullah ;

Akkaya, Birnur .

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024,

← 1 2 3 4 5 →