Molecules

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The Iodine–Dextrin–Lithium Complex: Morphology, Antibacterial Activity, and Cytotoxicity
(Multidisciplinary Digital Publishing Institute, 2025-12-18)
Daniil Shepilov
;
Seitzhan Turganbay
;
Ardak B. Jumagaziyeva
;
Tamara Bukeyeva
;
Dana A. Askarova
A new iodine-dextrin-lithium complex (IDLC) was synthesized and structurally characterized as a hybrid supramolecular system combining antiseptic, stabilizing, and biocompatible components. The compound integrates iodine as the primary antimicrobial agent, lithium as a coordination and stabilization element, and dextrin as a biodegradable polysaccharide matrix enabling sustained release. Physicochemical analyses confirmed the formation of a uniform, thermally stable complex. Biological evaluation revealed strong bactericidal activity, with minimum bactericidal concentrations (MBC) ranging from 1.95 to 15.63 µg ml-1 against both Gram-positive and Gram-negative pathogens, including multidrug-resistant Staphylococcus aureus and Acinetobacter baumannii. The complex also demonstrated inhibitory effects in virus-infected MDCK cell cultures. Cytotoxicity studies showed CC50 = 0.23-0.48 mg ml-1 on human MNCs and more than 10 mg ml-1 on MDCK cells, confirming low toxicity. The results of the study on the cytotoxicity of IDLC suggest a cytotoxic effect on tumor cell lines such as HepG2, HeLa, AGS, K562, and H9, as well as normal cell lines MeT-5A. Therefore, it can be estimated that IDLC has the potential to be a new drug with antitumor activity against these cell lines. The research confirms that iodine can be effectively stabilized within a dextrin-lithium framework to yield a biologically active, thermally resistant complex, suitable for pharmaceutical use.
Цитирования (OpenAlex) 3
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Quantum Chemical Insights into Antibiotic Structure-Activity Relationships and Mechanisms of Action: A Review
(Multidisciplinary Digital Publishing Institute, 2026-07-17)
Seitzhan Turganbay
;
Alexander Ilin
;
Aitugan Sabitov
;
Jingcheng Hao
;
Anar Seisembekova
This review examines recent quantum chemical methodologies applied to investigating antibiotic structure and mechanisms of action. The discussion is organised into three sections: (1) enzymatic hydrolysis of the β-lactam ring, (2) interactions of antibiotics with ribosomal subunits and enzyme active sites, and (3) complex formation with metal ions. Each section evaluates how quantum chemical approaches, particularly density functional theory (DFT) and hybrid QM/MM techniques, model molecular processes relevant to antibiotic function, including transition states, electron density analyses, and metal coordination effects on antibacterial activity. Selected studies demonstrate the utility of these methodologies in interpreting experimental data and predicting physicochemical and biological properties of novel compounds. Distinct from previous literature, this review provides a comparative and up-to-date synthesis of quantum chemical methods related to enzymatic mechanisms and metal-based antibiotic systems, emphasising experimental validation strategies and practical guidelines for method selection in antibiotic research. It also identifies areas where quantum chemical modelling can integrate with experimental pharmacology and structural biology to support the rational design of next-generation antimicrobial agents. The review concludes by advocating an interdisciplinary framework combining quantum chemistry, biochemistry, and pharmacology to address antibiotic resistance. The review focuses primarily on antibiotics targeting bacterial cell wall and protein synthesis, particularly β-lactam antibiotics, ribosome-targeting agents, and their interactions with metal ions. Computational methods discussed are mainly limited to DFT, ab initio, and hybrid QM/MM approaches. It does not cover membrane-disrupting antibiotics, antiviral or antifungal agents, machine learning-based prediction methods, or purely molecular dynamics approaches outside a quantum mechanical context.
Цитирования (OpenAlex) 1

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