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1.
ACS Omega ; 9(27): 29139-29158, 2024 Jul 09.
Article in English | MEDLINE | ID: mdl-39005800

ABSTRACT

Hydrogel encapsulation is a promising carrier for cell and drug delivery due to its ability to protect the encapsulated entities from harsh physiological conditions and enhance their therapeutic efficacy and bioavailability. However, there is not yet consensus on the optimal hydrogel type, encapsulation method, and clinical application. Therefore, a systematic review of hydrogel encapsulation techniques and their potential for clinical application is needed to provide a comprehensive and up-to-date overview. In this systematic review, we searched electronic databases for articles published between 2008 and 2023 that described the encapsulation of cells or drug molecules within hydrogels. Herein, we identified 9 relevant studies that met the inclusion and exclusion criteria of our study. Our analysis revealed that the physicochemical properties of the hydrogel, such as its porosity, swelling behavior, and degradation rate, play a critical role in the encapsulation of cells or drug molecules. Furthermore, the encapsulation method, including physical, chemical, or biological methods, can affect the encapsulated entities' stability, bioavailability, and therapeutic efficacy. Challenges of hydrogel encapsulation include poor control over the release of encapsulated entities, limited shelf life, and potential immune responses. Future directions of hydrogel encapsulation include the development of novel hydrogel and encapsulation methods and the integration of hydrogel encapsulation with other technologies, such as 3D printing and gene editing. In conclusion, this review is useful for researchers, clinicians, and policymakers who are interested in this field of drug delivery and regenerative medicine that can serve as a guide for the future development of novel technologies that can be applied into clinical practice.

2.
Sci Rep ; 14(1): 11189, 2024 May 16.
Article in English | MEDLINE | ID: mdl-38755166

ABSTRACT

The nanoporous compound SBA-15 was functionalized using (3-aminopropyl)trimethoxysilane (APTES). Then the obtained product was modified with ellagic acid (ELA), a bioactive polyphenolic compound. The structure of the prepared nanoporous composition SBA-15@ELA was extensively characterized and confirmed by various techniques, such as Fourier-transform infrared (FT-IR) spectroscopy, Energy dispersive X-ray (EDX) elemental analysis, scanning electron microscopy (SEM), thermogravimetric analysis (TGA), X-ray diffraction (XRD), transmission electron microscopy (TEM) and N2 adsorption-desorption isotherms (BET). The novel, recoverable, heterogenous SBA-15@ELA nanoporous compound was used to investigate its catalytic effect in the synthesis of 4-oxo-quinazoline derivatives (19 examples) with high yields (78-96%), as an important class of nitrogen-containing heterocyclic compounds. The use of an inexpensive mesoporous catalyst with a high surface area, along with easy recovery by simple filtration are among the advantages of this catalysis research work. The catalyst has been used in at least 6 consecutive runs without a significant loss of its activity.

3.
Phytother Res ; 38(7): 3271-3295, 2024 Jul.
Article in English | MEDLINE | ID: mdl-38600756

ABSTRACT

St. John's Wort, commonly known as Hypericum perforatum L., is a flowering plant in the Clusiaceae family that traditionally been employed for treating anxiety, depression, wounds, burns, sunburn, irritation, and stomach ailments. This review provides a synopsis of H. perforatum L. phytoconstituents and their biological effects, highlighting its beneficial therapeutic properties for dermatological indications, as well as its antioxidant, antimicrobial, anti-inflammatory, and anti-angiogenic activity in various applications including wound healing and skin conditions such as eczema, sun burn and minor burns also spastic paralysis, stiff neck and mood disorders as anti-depressant and nerve pains such as neuralgia. The data were collected from several databases as Web of Science PubMed, ScienceDirect, Scopus and Google Scholar using the terms: "H. perforatum L.", "H. perforatum L. /phytochemistry," and "H. perforatum extracts/wound healing" collected from 1994 to 2023. The findings suggest H. perforatum L. acts through various mechanisms and plays a role in each phase of the wound healing process, including re-epithelialization, angiogenesis, wound contraction, and connective tissue regeneration. H. perforatum L. enhances collagen deposition, decreases inflammation, inhibits fibroblast migration, and promotes epithelialization by increasing the number of fibroblasts with polygonal shape and the number of collagen fibers within fibroblasts. H. Perforatum L. extracts modulate the immune response and reduce inflammation were found to accelerate the wound healing process via inhibition of inflammatory mediators' production like interleukin-6, tumor necrosis factor-α, cyclooxygenase-2 gene expression, and inducible nitric oxide synthase. Thus, H. perforatum L. represents a potential remedy for a wide range of dermatological problems, owing to its constituents with beneficial therapeutic properties. H. perforatum L. could be utilized in the development of novel wound healing therapies.


Subject(s)
Hypericum , Phytochemicals , Plant Extracts , Wound Healing , Hypericum/chemistry , Wound Healing/drug effects , Humans , Phytochemicals/pharmacology , Phytochemicals/chemistry , Plant Extracts/pharmacology , Animals , Anti-Inflammatory Agents/pharmacology , Antioxidants/pharmacology
4.
Sci Rep ; 14(1): 7505, 2024 03 29.
Article in English | MEDLINE | ID: mdl-38553565

ABSTRACT

Addressing the increasing drug resistance in pathogenic microbes, a significant threat to public health, calls for the development of innovative antibacterial agents with versatile capabilities. To enhance the antimicrobial activity of non-toxic biomaterials in this regard, this study focuses on novel, cost-effective chitosan (CS)-based hydrogels, crosslinked using gelatin (GEL), formaldehyde, and metallic salts (Ag+, Cu2+, and Zn2+). These hydrogels are formed by mixing CS and GEL with formaldehyde, creating iminium ion crosslinks with metallic salts without hazardous crosslinkers. Characterization techniques like FTIR, XRD, FESEM, EDX, and rheological tests were employed. FTIR analysis showed metal ions binding to amino and hydroxyl groups on CS, enhancing hydrogelation. FESEM revealed that freeze-dried hydrogels possess a crosslinked, porous structure influenced by various metal ions. Antibacterial testing against gram-negative and gram-positive bacteria demonstrated significant bacterial growth inhibition. CS-based hydrogels containing metal ions showed reduced MIC and MBC values against Staphylococcus aureus (0.5, 8, 16 µg/mL) and Escherichia coli (1, 16, 8 µg/mL) for CS-g-GEL-Ag+, CS-g-GEL-Cu2+, and CS-g-GEL-Zn2+. MTT assay results confirmed high biocompatibility (84.27%, 85.24%, 84.96% viability at 10 µg/mL) for CS-based hydrogels towards HFF-1 cells over 48 h. Therefore, due to their non-toxic nature, these CS hydrogels are promising for antibacterial applications.


Subject(s)
Chitosan , Chitosan/pharmacology , Chitosan/chemistry , Gelatin/pharmacology , Gelatin/chemistry , Porosity , Salts , Anti-Bacterial Agents/pharmacology , Anti-Bacterial Agents/chemistry , Biocompatible Materials/pharmacology , Biocompatible Materials/chemistry , Metals , Formaldehyde , Hydrogels/pharmacology , Hydrogels/chemistry , Ions
5.
Sci Rep ; 13(1): 22913, 2023 Dec 21.
Article in English | MEDLINE | ID: mdl-38129414

ABSTRACT

In this study, new magnetic reduced graphene oxide aerogel/HKUST-1 nanocomposite was designed and synthesized given the transformation of graphene oxide sheets to three-dimensional reduced graphene oxide aerogel, the in-situ magnetization of aerogel substrate, and the in-situ formation of HKUST-1 particles. Apart from characterizing the chemistry and structure of the designed magnetic nanocomposite (FT-IR, EDX, ICP, FE-SEM, DLS, XRD, VSM, and TG analyses), its catalytic performance was evaluated in the one-pot synthesis of biologically active 1,8-dioxo-decahydroacridine and polyhydroquinoline derivatives. The combination of magnetized reduced graphene oxide aerogel and HKUST-1 in the form of a new heterogeneous magnetic nanocatalyst was accompanied by a high synergetic catalytic effect in the symmetric and unsymmetrical Hantzsch condensation reactions. Compared to previous research studies, the pharmaceutical 1,8-dioxo-decahydroacridine and polyhydroquinoline derivatives can be synthesized using a partial amount of this nanocatalyst with a high percentage of yields in a short reaction time.

6.
Sci Rep ; 13(1): 20845, 2023 11 27.
Article in English | MEDLINE | ID: mdl-38012184

ABSTRACT

In this research work, a magnetic nanobiocomposite is designed and presented based on the extraction of flaxseed mucilage hydrogel, silk fibroin (SF), and Fe3O4 magnetic nanoparticles (Fe3O4 MNPs). The physiochemical features of magnetic flaxseed mucilage hydrogel/SF nanobiocomposite are evaluated by FT-IR, EDX, FE-SEM, TEM, XRD, VSM, and TG technical analyses. In addition to chemical characterization, given its natural-based composition, the in-vitro cytotoxicity and hemolysis assays are studied and the results are considerable. Following the use of highest concentration of magnetic flaxseed mucilage hydrogel/SF nanobiocomposite (1.75 mg/mL) and the cell viability percentage of two different cell lines including normal HEK293T cells (95.73%, 96.19%) and breast cancer BT549 cells (87.32%, 86.9%) in 2 and 3 days, it can be inferred that this magnetic nanobiocomposite is biocompatible with HEK293T cells and can inhibit the growth of BT549 cell lines. Besides, observing less than 5% of hemolytic effect can confirm its hemocompatibility. Furthermore, the high specific absorption rate value (107.8 W/g) at 200 kHz is generated by a determined concentration of this nanobiocomposite (1 mg/mL). According to these biological assays, this magnetic responsive cytocompatible composite can be contemplated as a high-potent substrate for further biomedical applications like magnetic hyperthermia treatment and tissue engineering.


Subject(s)
Fibroins , Flax , Hyperthermia, Induced , Humans , Fibroins/chemistry , Hydrogels/chemistry , Biocompatible Materials/chemistry , Spectroscopy, Fourier Transform Infrared , HEK293 Cells , Magnetic Phenomena , Silk/chemistry
7.
Int J Biol Macromol ; 253(Pt 8): 127448, 2023 Dec 31.
Article in English | MEDLINE | ID: mdl-37844811

ABSTRACT

Regenerative medicine confronts various obstacles, such as creating and advancing biomaterials. Besides being safe, such materials should promote cellular activity. Polycaprolactone (PCL) has numerous medical applications as an engineering material. However, these polymers lack hydrophilicity. Herein, chitosan (CS)/collagen (COL)/polycaprolactone hydrogel films (CSCPs) were synthesized with different weight ratios of PCL; specifically, CS/COL (CSC): PCL content of 1:3, 1:6, and 1:9. For this purpose, novel COL immobilization on CS was performed via covalent attachment. Following the addition of PCL to CSC hydrogel, the resulting CSCP hydrogel films were characterized using tensile measurements, TGA, XRD, FTIR, and FE-SEM. A greater PCL content increases the elongation at break from 134.8 to 369.5 % and the tensile strength of the hydrogel films from 4.8 to 18.4 MPa. The hydrophobicity of prepared specimens was assessed through water absorption and contact-angle tests. For CSCP3 to CSCP9, the water contact angle increased from 61.03° to 70.82°. After 48 days, CSCP6 and CSCP9 hydrogel films demonstrated a slow rate of degradation, losing <15 % of their weight. Moreover, all three types of hydrogel films exhibited high biocompatibility (higher than 95 % after three days), as confirmed by the MTT assay. The hemolysis rates of CSCP hydrogel films were <2 %, which could be deemed safe for contact with a blood environment. The presence of no costly and bio-based crosslinking agents and desired characteristics for tissue engineering applications suggest that CSCP hydrogel films may be promising candidates for use in artificial tendons.


Subject(s)
Chitosan , Tissue Scaffolds , Hydrogels/pharmacology , Polyesters/pharmacology , Tissue Engineering/methods , Collagen , Water , Tendons , Hydrophobic and Hydrophilic Interactions
8.
Med Oncol ; 40(6): 166, 2023 May 05.
Article in English | MEDLINE | ID: mdl-37147486

ABSTRACT

Current treatment regimens in cancer cases cause significant side effects and cannot effectively eradicate the advanced disease. Hence, much effort has been expended over the past years to understand how cancer grows and responds to therapies. Meanwhile, proteins as a type of biopolymers have been under commercial development for over three decades and have been proven to improve the healthcare system as effective medicines for treating many types of progressive disease, such as cancer. Following approving the first recombinant protein therapeutics by FDA (Humulin), there have been a revolution for drawing attention toward protein-based therapeutics (PTs). Since then, the ability to tailor proteins with ideal pharmacokinetics has provided the pharmaceutical industry with an important noble path to discuss the clinical potential of proteins in oncology research. Unlike traditional chemotherapy molecules, PTs actively target cancerous cells by binding to their surface receptors and the other biomarkers particularly associated with tumorous or healthy tissue. This review analyzes the potential and limitations of protein therapeutics (PTs) in the treatment of cancer as well as highlighting the evolving strategies by addressing all possible factors, including pharmacology profile and targeted therapy approaches. This review provides a comprehensive overview of the current state of PTs in oncology, including their pharmacology profile, targeted therapy approaches, and prospects. The reviewed data show that several current and future challenges remain to make PTs a promising and effective anticancer drug, such as safety, immunogenicity, protein stability/degradation, and protein-adjuvant interactions.


Subject(s)
Antineoplastic Agents , Neoplasms , Humans , Neoplasms/drug therapy , Antineoplastic Agents/pharmacology , Antineoplastic Agents/therapeutic use , Medical Oncology , Proteins
9.
Environ Res ; 225: 115589, 2023 05 15.
Article in English | MEDLINE | ID: mdl-36858304

ABSTRACT

Zeolitic imidazolate framework-67 (ZIF-67) has been decorated with natural biomaterials and DNA to develop a promising strategy and suitable and safe co-delivery platform for doxorubicin and sorafenib (DOX-SOR). FT-IR, XRD, FESEM, and TEM were used to characterize the modified MOFs. Combined Ginkgo biloba leaf extract and E. coli DNA were used as green decorations, and as environmentally-friendly methods to be developed, and DOX and SOR were attached to the porosity and on the surface of the MOFs. TEM and FESEM images demonstrated that the green MOFs were successfully synthesized for biomedical applications and showed their cubic structure. As a result of the nanocarrier-drug interactions, 59.7% and 60.2% of the drug payload were achieved with DOX and SOR, respectively. HEK-293, HT-29, and MCF-7 cells displayed excellent viability by decoration with DNA and Ginkgo biloba leaf extract at low and high concentrations (0.1 and 50 µg/mL), suggesting they could be used in biomedical applications. MTT assays demonstrated that the nanocarriers are highly biocompatible with normal cells and possess anticancer properties when applied to HT-29 and MCF-7 cells. As a result of Ginkgo biloba leaf extract and DNA modification, DOX-SOR release was prolonged and pH-sensitive (highest release at pHs 4.5 and 5.5). The internalization and delivery of the drug were also studied using a 2d fluorescence microscope, demonstrating that the drug was effectively internalized. Cell images showed NPs internalizing in MCF-7 cells, proving their efficacy as drug delivery systems.


Subject(s)
Carcinoma, Hepatocellular , Liver Neoplasms , Nanoparticles , Humans , Sorafenib/therapeutic use , Carcinoma, Hepatocellular/drug therapy , Escherichia coli , HEK293 Cells , Spectroscopy, Fourier Transform Infrared , Liver Neoplasms/drug therapy , Doxorubicin/pharmacology , Doxorubicin/chemistry , Nanoparticles/chemistry
10.
Commun Chem ; 6(1): 28, 2023 Feb 10.
Article in English | MEDLINE | ID: mdl-36765265

ABSTRACT

As medical research progresses, the derivation and development of biological materials such as hydrogels have steadily gained more interest. The biocompatibility and non-toxicity of chitosan make chitosan hydrogels potential carriers for drug delivery. This work aims to develop two multi-reactive, safe, and highly swellable bio-hydrogels consisting of chitosan-graft-glycerol (CS-g-gly) and carboxymethyl chitosan-graft-glycerol (CMCS-g-gly), for sustained and controlled drug release, improved bioavailability along with entrapment in nanocarriers, which reduces side effects of vincristine sulphate. CS-g-gly and CMCS-g-gly are successfully prepared and fully characterized using analytical techniques. Under various conditions, the prepared hydrogels exhibit a high swelling ratio. Vincristine-loaded CS-g-gly (VCR/CS-g-gly), and CMCS-g-gly (VCR/CMCS-g-gly) show high encapsulation efficiency between 72.28-89.97%, and 56.97-71.91%, respectively. VCR/CS-g-gly show a sustained release behavior, and the maximum release of VCR from hydrogels reached 82% after 120 h of incubation. MCF-7 (breast cancer cell line) and MCF-10 (normal breast cell line) are evaluated for cell viability and apoptosis induction. The in-vitro anti-tumor efficacy is investigated using flow cytometry. The tetrazolium-based MTT assay of hydrogels shows no evidence of significant cytotoxicity in MCF-7 and MCF-10 cells. According to these findings, these hydrogels can effectively deliver drugs to MCF-7 and other breast cancer cells.

11.
J Funct Biomater ; 14(2)2023 Feb 18.
Article in English | MEDLINE | ID: mdl-36826914

ABSTRACT

Skin wounds have imposed serious socioeconomic burdens on healthcare providers and patients. There are just more than 25,000 burn injury-related deaths reported each year. Conventional treatments do not often allow the re-establishment of the function of affected regions and structures, resulting in dehydration and wound infections. Many nanocarriers, such as lipid-based systems or biobased and biodegradable polymers and their associated platforms, are favorable in wound healing due to their ability to promote cell adhesion and migration, thus improving wound healing and reducing scarring. Hence, many researchers have focused on developing new wound dressings based on such compounds with desirable effects. However, when applied in wound healing, some problems occur, such as the high cost of public health, novel treatments emphasizing reduced healthcare costs, and increasing quality of treatment outcomes. The integrated hybrid systems of lipid-based nanocarriers (LNCs) and polymer-based systems can be promising as the solution for the above problems in the wound healing process. Furthermore, novel drug delivery systems showed more effective release of therapeutic agents, suitable mimicking of the physiological environment, and improvement in the function of the single system. This review highlights recent advances in lipid-based systems and the role of lipid-based carriers and biodegradable polymers in wound healing.

12.
Polymers (Basel) ; 14(24)2022 Dec 12.
Article in English | MEDLINE | ID: mdl-36559799

ABSTRACT

Over the last years of research on drug delivery systems (DDSs), natural polymer-based hydrogels have shown many scientific advances due to their intrinsic properties and a wide variety of potential applications. While drug efficacy and cytotoxicity play a key role, adopting a proper DDS is crucial to preserve the drug along the route of administration and possess desired therapeutic effect at the targeted site. Thus, drug delivery technology can be used to overcome the difficulties of maintaining drugs at a physiologically related serum concentration for prolonged periods. Due to their outstanding biocompatibility, polysaccharides have been thoroughly researched as a biological material for DDS advancement. To formulate a modified DDS, polysaccharides can cross-link with different molecules, resulting in hydrogels. According to our recent findings, targeted drug delivery at a certain spot occurs due to external stimulation such as temperature, pH, glucose, or light. As an adjustable biomedical device, the hydrogel has tremendous potential for nanotech applications in involved health areas such as pharmaceutical and biomedical engineering. An overview of hydrogel characteristics and functionalities is provided in this review. We focus on discussing the various kinds of hydrogel-based systems on their potential for effectively delivering drugs that are made of polysaccharides.

13.
Sci Rep ; 12(1): 19106, 2022 11 09.
Article in English | MEDLINE | ID: mdl-36352247

ABSTRACT

This manuscript reports an impressive and facile strategy for synthesizing isoxazole derivatives using immobilized Cu (I) in metformin-functionalized ß-cyclodextrin as a catalyst. The architecture of this catalyst was characterized by different analytical techniques such as Fourier transform infrared spectroscopy, Thermogravimetric analysis, X-ray diffraction, Field emission scanning electron microscopy, and Energy-dispersive X-ray spectroscopy. The catalyst showed remarkable reusability even after 7 consecutive runs.


Subject(s)
Isoxazoles , beta-Cyclodextrins , Catalysis , beta-Cyclodextrins/chemistry , X-Ray Diffraction , Spectroscopy, Fourier Transform Infrared
14.
Sci Rep ; 12(1): 18214, 2022 Oct 29.
Article in English | MEDLINE | ID: mdl-36309549

ABSTRACT

An MIL-100 (Fe)/graphene oxide (GO) hybrid, a fairly-known composite, was made through a simple one-step procedure and played a highlighted role in the photo-induced oxidative functionalization of the benzylic C-H bond. To identify the given binary composite, various techniques were applied: FT-IR, P-XRD, SEM, nitrogen absorption-desorption analysis, TGA, TEM, and UV-Visible DRS spectra. Proportions of GO used within the structure of the prepared composite differently ranged from low to high amount, and the most optimized ratio met at 38.5% of GO as the most efficient catalyst. Additionally, the reaction ran in Glycerol/K2CO3 (2:1) as the optimal solvent. The elemental roles of O2·- and OH- were supposed to be the major ones for running a tandem oxidation-Knoevenagel reaction. The heterogeneity and reusability of the catalyst were also examined and confirmed after five successive runs.

15.
Molecules ; 27(14)2022 Jul 20.
Article in English | MEDLINE | ID: mdl-35889513

ABSTRACT

As the most common cancer in women, efforts have been made to develop novel nanomedicine-based therapeutics for breast cancer. In the present study, the in silico curcumin (Cur) properties were investigated, and we found some important drawbacks of Cur. To enhance cancer therapeutics of Cur, three different nonionic surfactants (span 20, 60, and 80) were used to prepare various Cur-loaded niosomes (Nio-Cur). Then, fabricated Nio-Cur were decorated with folic acid (FA) and polyethylene glycol (PEG) for breast cancer suppression. For PEG-FA@Nio-Cur, the gene expression levels of Bax and p53 were higher compared to free drug and Nio-Cur. With PEG-FA-decorated Nio-Cur, levels of Bcl2 were lower than the free drug and Nio-Cur. When MCF7 and 4T1 cell uptake tests of PEG-FA@Nio-Cur and Nio-Cur were investigated, the results showed that the PEG-FA-modified niosomes exhibited the most preponderant endocytosis. In vitro experiments demonstrate that PEG-FA@Nio-Cur is a promising strategy for the delivery of Cur in breast cancer therapy. Breast cancer cells absorbed the prepared nanoformulations and exhibited sustained drug release characteristics.


Subject(s)
Breast Neoplasms , Curcumin , Nanoparticles , Breast Neoplasms/drug therapy , Drug Carriers/therapeutic use , Drug Delivery Systems/methods , Female , Folic Acid/metabolism , Humans , Liposomes/therapeutic use , Polyethylene Glycols/therapeutic use
16.
Sci Rep ; 12(1): 4948, 2022 03 23.
Article in English | MEDLINE | ID: mdl-35322100

ABSTRACT

The synthesis of 1,2,3-triazoles with immobilized Cu(I) in thiosemicarbazide-functionalized ß-cyclodextrin (Cu@TSC-ß-CD) as a supramolecular catalyst was discussed. The catalyst was characterized by Fourier-transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) measurements. The catalyst showed high activity (up to 95% yields of triazole products under optimized reaction conditions), providing a one-pot, atom-economic, and highly regioselective green method for 1,2,3-triazoles synthesis in an azide-alkyne cycloaddition (AAC) protocol in water. High stability and no appreciable leaching of Cu(I) were observed, owing to its strong binding via the coordination with thiosemicarbazide functionality.


Subject(s)
Copper , beta-Cyclodextrins , Copper/chemistry , Spectroscopy, Fourier Transform Infrared , Triazoles , Water
17.
J Mol Graph Model ; 113: 108147, 2022 06.
Article in English | MEDLINE | ID: mdl-35219082

ABSTRACT

Targeted drug delivery systems are effective ways to reduce side effects and enhance the therapeutic efficacy of drugs. Metal-organic frameworks are a new class of porous materials that have been recently used as high-performance nanocarriers in medical applications, such as drug storage and delivery due to high internal surface area, high porosity, low toxicity, high payloads, controlled drug release, their exceptional biocompatibility, and biodegradability. In this study, the loading of anti-cancer drugs Temozolomide, Alendronate, and 5-Fluorouracil inside UiO-66 nanocarrier cavities at the atomic level and different concentrations of the drug were investigated using the molecular dynamics simulation method. Drug interaction energies with UiO-66, two-dimensional density map, and drug mobility in all systems were investigated. It was found that all drugs in higher concentration systems have higher loads than less concentrated systems. Among the drugs used, Temozolomide was located closer to the center of UiO-66 which indicated more negative interaction energy. Therefore, Temozolomide has a more thermodynamic tendency to load inside the UiO-66 cavities than the other studied drugs. Two-dimensional density study showed that all drugs were mainly loaded on metal centers. Temozolomide and Alendronate were loaded on inner centers, although 5-Fluorouracil showed a higher tendency to load on surface metal centers. From studying the mobility of drugs, Temozolomide was less mobile than the other two drugs due to its stronger interaction with UiO-66.


Subject(s)
Antineoplastic Agents , Organometallic Compounds , Drug Carriers , Drug Delivery Systems , Metal-Organic Frameworks , Molecular Dynamics Simulation , Phthalic Acids
18.
Chem Biol Drug Des ; 100(6): 935-946, 2022 12.
Article in English | MEDLINE | ID: mdl-35147277

ABSTRACT

Based on the significant and diverse pharmacophore features of triazole ring and considering the potent antimicrobial properties of quinoline scaffold, a novel series of 1,2,3-triazole-based polyaromatic compounds containing chloroquinoline moiety were synthesized through a well-established synthetic methodology, named click chemistry. The structure of the synthetic compounds was characterized by various spectroscopic methods. The final products of triazole/quinoline hybrids and ((prop-2-yn-1-yloxy)methyl)benzene intermediates were screened for their antibacterial (Staphylococcus aureus, Escherichia coli, Shigella flexneri, and Salmonella enterica), antifungal (Candida albicans, Saccharomyces cerevisiae, and Aspergillus fumigatus), and cytotoxic activities. The best antifungal compounds exhibited minimum inhibitory concentration (MIC), in the range of 0.35-0.63 µM, against S. cerevisiae without any cytotoxic effect. These compounds can be selected as the potential candidates for treating invasive fungal infections caused by S. cerevisiae, after further investigation. Preliminary in silico ADME studies also predicted the favorable pharmacokinetic attributes of most compounds.


Subject(s)
Quinolines , Triazoles , Triazoles/chemistry , Antifungal Agents , Saccharomyces cerevisiae , Microbial Sensitivity Tests , Quinolines/pharmacology , Quinolines/chemistry , Anti-Bacterial Agents/chemistry , Escherichia coli , Structure-Activity Relationship , Molecular Structure
19.
J Biomol Struct Dyn ; 40(22): 11863-11873, 2022.
Article in English | MEDLINE | ID: mdl-34427168

ABSTRACT

In the present study, combining spectroscopic and molecular modeling techniques has been used to analyze azinphos-methyl binding properties, as an organophosphorus pesticide, to bovine serum albumin. The quenching interaction of azinphos-methyl with bovine serum albumin was investigated in an appropriate physiological state (pH = 7.4). Fluorescence spectroscopy, UV-visible spectroscopy, circular dichroism (CD) and Fourier transform infrared spectroscopy (FTIR). Findings showed differences in the secondary protein structure microenvironment following interaction with azinphos-methyl. The results from spectroscopic experiments suggest that azinphos-methyl binds to bovine serum albumin residues with a binding constant in the range of 0.099 × 105-0.209 × 105 M-1 in one binding site (Tyr 160). The experimental results are supported by computational techniques such as docking using a bovine serum albumin crystal model. The results show that azinphos-methyl is linked to the site I of bovine serum albumin (in subdomain IB), and the result was in accordance with the experimental result. Based on the negative ΔG°, ΔH° and ΔS° values, the binding between azinphos-methyl and bovine serum albumin was spontaneous, and docking studies confirmed hydrogen bonding and van der Waals forces between them.Communicated by Ramaswamy H. Sarma.


Subject(s)
Pesticides , Serum Albumin, Bovine , Serum Albumin, Bovine/chemistry , Molecular Docking Simulation , Azinphosmethyl , Organophosphorus Compounds , Binding Sites , Spectrometry, Fluorescence , Circular Dichroism , Spectroscopy, Fourier Transform Infrared/methods , Protein Binding , Thermodynamics
20.
Sci Rep ; 11(1): 18553, 2021 09 17.
Article in English | MEDLINE | ID: mdl-34535724

ABSTRACT

MOFs compounds with open metal sites, particularly Cu-BTC, have great potential for adsorption and catalysis applications. However, the powdery morphology limits their applications. One of the almost new ways to overcome this problem is to trap them in a standing and flexible aerogel matrix to form a hierarchical porous composite. In this work, Cu-BTC/CNC (crystalline nanocellulose) and Cu-BTC/NFC (nanofibrillated cellulose) aerogel composites were synthesized using a direct mixing method by the addition of Cu-BTC powder to the liquid precursor solution followed by gelation and freeze-drying. Also, pure nanocellulose aerogels (CNC and NFC aerogels) have been synthesized from cellulose isolated from peanut shells. Scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectra, and X-ray diffraction (XRD) were utilized to evaluate the structure and morphology of the prepared materials. The adsorption ability of pure CNC aerogel and Cu-BTC/NFC aerogel composite for organic dye (Congo Red) and heavy metal ion (Mn7+) was studied and determined by the UV-Vis spectrophotometry and inductively-coupled plasma optical emission spectrometry (ICP-OES), respectively. It was concluded that Cu-BTC/NFC aerogel composite shows excellent adsorption capacity for Congo Red. The adsorption process of this composite is better described by the pseudo-second-order kinetic model and Langmuir isotherm, with a maximum monolayer adsorption capacity of 39 mg/g for Congo Red. Nevertheless, CNC aerogel shows no adsorption for Congo Red. Both CNC aerogel and Cu-BTC/NFC aerogel composite act as a monolith standing solid reducer, which means they could remove permanganate ions from water by reducing it into manganese dioxide without releasing any secondary product in the solution.

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