Molecules

ISSN

1420-3049

1433-1373

Издатель

Multidisciplinary Digital Publishing Institute

Ключевые слова

Phytochemicals and An...

Phytochemistry and Bi...

Synthesis and biologi...

Medicinal Plant Resea...

Computational Drug Di...

Публикации в журнале

Показано: 1 - 7 из 7

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Design, Characterization, and Hematopoietic Efficacy of a Fluorinated Pyrazolopiperidine Inclusion Complex
(Multidisciplinary Digital Publishing Institute, 2025-10-11)
Zhanargul Koshetova
;
Guldana Daulet
;
Assel Yu. Ten
;
Raushan B. Koizhaiganova
;
Lyailya Baktybayeva
A novel inclusion complex of a fluorinated pyrazolopiperidine derivative (5-benzyl-7-(2-fluorobenzylidene)-2,3-bis(2-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo [4,3-c]pyridine hydrochloride, PP·HCl) with β-cyclodextrin (PPβCD) was designed, synthesized, and characterized as a potential therapeutic agent for chemotherapy-induced myelosuppression and lymphopenia. Encapsulation of PP within β-cyclodextrin increased aqueous solubility by approximately 3.4-fold and improved dissolution rate by 2.8-fold compared with the free compound. Structural analysis using IR, ^1H/^13C NMR, and TLC confirmed the formation of a stable 1:1 host–guest complex, and the disappearance of free PP signals further supported complete encapsulation. In vivo evaluation in a cyclophosphamide-induced myelosuppression model demonstrated that PPβCD accelerated hematopoietic recovery, restoring leukocyte and erythrocyte counts 35–40% faster than methyluracil, without any signs of systemic toxicity. These findings indicate that β-cyclodextrin complexation significantly enhances solubility, dissolution, and biological efficacy of the pyrazolopiperidine scaffold, supporting further preclinical development of PPβCD as a supportive therapy for chemotherapy-related hematological complications.
Цитирования (OpenAlex) 1
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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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Kinetic Analysis of Methane Hydrate Formation with Butterfly Turbine Impellers
(Multidisciplinary Digital Publishing Institute, 2022-07-08)
Sotirios Nik. Longinos
;
Dionisia Dimitra Longinou
;
Nurbala Myrzakhmetova
;
Nazgul Akimbayeva
;
M. B. Zhursumbaeva
Heat generation during gas hydrate formation is an important problem because it reduces the amount of water and gas that become gas hydrates. In this research work, we present a new design of an impeller to be used for hydrate formation and to overcome this concern by following the hydrodynamic literature. CH4 hydrate formation experiments were performed in a 5.7 L continuously stirred tank reactor using a butterfly turbine (BT) impeller with no baffle (NB), full baffle (FB), half baffle (HB), and surface baffle (SB) under mixed flow conditions. Four experiments were conducted separately using single and dual impellers. In addition to the estimated induction time, the rate of hydrate formation, hydrate productivity and hydrate formation rate, constant for a maximum of 3 h, were calculated. The induction time was less for both single and dual-impeller experiments that used full baffle for less than 3 min and more than 1 h for all other experiments. In an experiment with a single impeller, a surface baffle yielded higher hydrate growth with a value of 42 × 10−8 mol/s, while in an experiment with dual impellers, a half baffle generated higher hydrate growth with a value of 28.8 × 10−8 mol/s. Both single and dual impellers achieved the highest values for the hydrate formation rates that were constant in the full-baffle experiments.
Цитирования (OpenAlex) 6Цитирования (OpenCitations) 7
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Synthesis, Structure, and Electrophysical and Electrochemical Properties of Novel Composite La0.9MnO3-LaFeO3
(Multidisciplinary Digital Publishing Institute, 2024-12-31)
Mukhametkali Musagalievich Mataev
;
Zamira Sarsenbaeva
;
Bahadır Keskin
;
Marzhan Nurbekova
;
Amangeldi Meldeshov
This article presents the synthesis, electrophysical, and catalytic properties of a La0.9MnO3–LaFeO3 nanocomposite material. The nanocomposite was synthesized via the sol–gel (Pechini) method. X-ray diffraction (XRD) analysis revealed a polycrystalline, biphasic perovskite structure combining both hexagonal and cubic symmetry. The microstructure and elemental composition, examined using field emission scanning electron microscopy (FESEM), indicated an average particle size of approximately 186.9 nm. The composite exhibits semiconducting behavior within the temperature ranges of 293–323 K and 343–393 K. Developing electrocatalysts free of precious metals for the hydrogen evolution reaction (HER) is increasingly important to facilitate the production of hydrogen from renewable sources. In this study, the conductive La0.9MnO3–LaFeO3 composite was deposited on graphite and, for the first time, evaluated as an electrocatalyst for HER in acidic media. The resulting composite films were tested using linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS) in a glassy carbon electrode (GCE) setup, providing insights into their potential as effective, cost-efficient electrocatalysts.
Цитирования (OpenAlex) 9Цитирования (OpenCitations) 8
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Comparative Study of the Structural and Adsorptive Performance of Biomass-Derived Graphene Materials
(Multidisciplinary Digital Publishing Institute, 2026-02-08)
Makpal Seitzhanova
;
Zhanar Kudyarova
;
Yerlan Doszhanov
;
Bibigul B. Rakhimova
;
Svetlana Aleshkova
This study presents the development of an environmentally benign and economically viable methodology for the synthesis of graphene-containing carbon materials derived from renewable agricultural residues, specifically walnut shells, rice husks, and apricot stones. The proposed synthesis route involves sequential stages of controlled pre-carbonization, desilicification, chemical activation with potassium hydroxide (KOH), and subsequent mild exfoliation, resulting in the formation of few-layer graphene with a high degree of structural ordering. Pre-carbonization carried out at 523–573 K, followed by activation at 1123 K, yields graphene sheets exhibiting a specific surface area of 1300–1800 m2/g, a carbon content of 60–90%, and an average pore diameter below 100 nm. The synthesized materials were subjected to comprehensive physicochemical characterization using BET surface area analysis, Raman spectroscopy, FTIR spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atomic absorption flame emission spectrophotometry. Raman spectroscopic analysis revealed an I_G/I_2D intensity ratio of approximately 1.5–2.0, indicating the presence of graphene structures consisting of approximately four to five layers. To enhance adsorption performance, the graphene-containing carbon materials were further functionalized with sulfuric acid, and the successful incorporation of surface functional groups was confirmed by FTIR spectroscopy. The adsorption properties of the functionalized graphene-containing carbon materials were evaluated in aqueous solutions containing sodium, potassium, calcium, and magnesium salts, demonstrating adsorption efficiencies of up to 80%. Compared to conventional biomass-derived graphene synthesis methods, the developed approach produces materials with enhanced porosity, higher graphitic ordering, and improved chemical purity. These characteristics highlight the strong potential of the synthesized graphene-containing carbon materials for applications in energy storage systems, adsorption-based water purification technologies, and environmentally sustainable nanotechnological applications.
Цитирования (OpenAlex) 4
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Phytochemical Profiling and Toxicological Evaluation of Atraphaxis virgata and Atraphaxis pyrifolia Extracts Using GC–MS and LC–MS
(Multidisciplinary Digital Publishing Institute, 2026-05-23)
Meruyert D. Dauletova
;
Almagul K. Umbetova
;
Aisulu Zh. Kabdraisova
;
Ryzvangul S. Ymynova
;
G. Sh. Burasheva
Atraphaxis virgata and Atraphaxis pyrifolia are xerophytic species of the Polygonaceae family that remain insufficiently characterized from pharmacognostic, phytochemical, and toxicological perspectives. This study provides an integrated evaluation of both species through anatomical authentication, sequential extraction of CO2-extracted residual biomass, GC–MS and LC–MS metabolite profiling, and acute oral toxicity assessment. Anatomical analysis revealed shared xeromorphic traits, including cuticular protection, dorsiventral mesophyll organization, structured vascular bundles, and calcium oxalate druses. It also identified species-specific differences in leaf thickness, mesophyll arrangement, vascular architecture, and druse morphology. GC–MS analysis showed distinct chemical profiles: A. virgata displayed a concentrated profile dominated by acetophenone- and benzofuran-related constituents, whereas A. pyrifolia showed a broader spectrum of carbohydrate-derived, phenolic-related, and oxygenated constituents. LC–MS analysis supported the tentative annotation of diverse polyphenolic classes, including flavonoids, phenolic acids, coumarins, and phenylpropanoid derivatives. Acute oral toxicity testing showed no mortality at doses up to 2000 mg/kg, supporting a low acute oral toxicity classification under the tested conditions. However, histological examination revealed mild to moderate dose-dependent alterations in liver and kidney tissues at higher doses. The novelty of this work lies in linking diagnostic anatomical traits, species-specific metabolite patterns, residual biomass valorization, and preliminary safety evidence within a single comparative framework. These findings provide a basis for pharmacognostic authentication, phytochemical standardization, and future bioactivity-guided evaluation of Atraphaxis species.
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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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