Investigating the anti-inflammatory potential of N-amidic acid organoselenium candidates: biological assessments, molecular docking, and molecular dynamics simulations DOI Creative Commons
Hanan A. Althikrallah, Saad Shaaban, Ayman Abo Elmaaty

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(44), P. 31990 - 32000

Published: Jan. 1, 2024

Inflammation is a complex process with many contributing factors, and it often causes pain. The pathophysiology of pain involves the release inflammatory mediators that initiate sensation, as well edema other inflammation hallmarks. Selenium-containing compounds (OSe) are very promising for developing new medicines because they can treat different diseases. In this study, we estimated anti-inflammatory properties maleanilic succinanilic acids containing selenium (OSe). These molecules were designed by combining strategies to enhance their properties. Hence, impacts 8, 9, 10, 11 pursued using markers COX-2, IL-1β, IL-6. Notably, was revealed downregulated IL-6 (2.01, 1.63, 2.26, 2.05), (1.42, 1.64, 1.93, 2.59), (1.67, 2.54, 2.22, 4.06)-fold changes, respectively. Moreover, molecular docking studies conducted on pursue binding affinities COX-2 enzyme. scores towards site receptor attained. Additionally, more accurate dynamics simulations performed 200 ns docked complexes confirm findings, which ignore protein's flexibility. Therefore, exact stability

Language: Английский

Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors DOI Creative Commons
Saad Shaaban, Yasair S. Al‐Faiyz, Ghayah M. Alsulaim

et al.

Inorganics, Journal Year: 2023, Volume and Issue: 11(8), P. 321 - 321

Published: July 29, 2023

Herein we report the synthesis of organic selenide-based maleanilic and succinanilic acids in good yields (up to 95%). Their structural identities were elucidated by spectroscopic techniques (e.g., IR, 1H- & 13C-NMR, MS). The ADMET analysis, molecule electrostatic potential map, DFT, frontier molecular orbital used study organoselenium compounds’ pharmacokinetics, drug-likeness characteristics, geometries, chemical electronic properties. Moreover, a docking tool was employed investigate selenides’ ability inhibit SARS-CoV-2 Mpro target (PDB: 7BFB). Within this context, selenides exhibited promising binding affinities receptor following order (12 > 11 10 9 7 8). Furthermore, dynamics simulations also carried out for 200 ns evaluate exact behavior most active compound (12) within pocket compared with its co-crystallized inhibitor (Co).

Language: Английский

Citations

52
Synthesis, Structural Characterization, Anticancer, Antimicrobial, Antioxidant, and Computational Assessments of Zinc(II), Iron(II), and Copper(II) Chelates Derived From Selenated Schiff Base DOI
Saad Shaaban,

Khalid Tuama Abdullah,

K. Shalabi

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(12)

Published: Aug. 26, 2024

ABSTRACT Novel selenated azomethine ligand (MSeOH) and its Zn(II), Fe(II), Cu(II) chelates were synthesized. Their chemical structures confirmed by molar conductivity, thermal analysis, X‐ray diffraction, IR, NMR, MS spectroscopic techniques. The antitumor antimicrobial properties evaluated against various mammalian cells pathogenic strains. Furthermore, the antioxidant activities also assessed using DPPH SOD bioassays. To gain a deeper understanding of molecular structure electronic these complexes, density functional theory (DFT) study was conducted. parameters examined in this provide valuable insight into bonding, properties, reactivity, polarity compounds under investigation. biological theoretical results point to promising complexes.

Language: Английский

Citations

12
Novel organoselenium-based N-mealanilic acid and its zinc (II) chelate: Catalytic, anticancer, antimicrobial, antioxidant, and computational assessments DOI
Saad Shaaban, Mohamed Shaker S. Adam, Nashwa M. El‐Metwaly

et al.

Journal of Molecular Liquids, Journal Year: 2022, Volume and Issue: 363, P. 119907 - 119907

Published: July 23, 2022

Language: Английский

Citations

38
Selenium-Modified Chitosan Induces HepG2 Cell Apoptosis and Differential Protein Analysis DOI Creative Commons

Sujun Sun,

Peng Deng, Chune Peng

et al.

Cancer Management and Research, Journal Year: 2022, Volume and Issue: Volume 14, P. 3335 - 3345

Published: Nov. 1, 2022

Chitosan is the product of natural polysaccharide chitin removing part acetyl group, and exhibits various physiological bioactive functions. Selenium modification has been proved to further enhance chitosan bioactivities, a hot topic recently.The present study aimed investigate potential inhibitory mechanism selenium-modified (SMC) on HepG2 cells through MTT assays, morphological observation, annexin V-FITC/PI double staining, mitochondrial membrane determination, cell-cycle detection, Western blotting, two-dimensional gel electrophoresis (2-DE).The results indicated that SMC can induce cell apoptosis with cycle arrested in S G2/M phases gradual disruption potential, reduce expression Bcl2, improve Bax, cytochrome C, cleaved caspase 9, 3. Also, 2-DE showed tubulin α1 B chain, myosin regulatory light chain 12A, calmodulin, UPF0568 protein chromosome 14 open reading frame 166, C oxidase subunit 5B were downregulated after treatment.These data suggested induced treatment via blocking phases, which might be mediated apoptotic pathway. These could benefit future practical applications food drug fields.

Language: Английский

Citations

32
Recent Advances in the Synthesis and Antioxidant Activity of Low Molecular Mass Organoselenium Molecules DOI Creative Commons
João M. Anghinoni, Paloma T. Birmann, Marcia Juciele da Rocha

et al.

Molecules, Journal Year: 2023, Volume and Issue: 28(21), P. 7349 - 7349

Published: Oct. 30, 2023

Selenium is an essential trace element in living organisms, and present selenoenzymes with antioxidant activity, like glutathione peroxidase (GPx) thioredoxin reductase (TrxR). The search for small selenium-containing molecules that mimic a strong field of research organic medicinal chemistry. In this review, we review the synthesis bioassays new known organoselenium compounds covering last five years. A detailed description synthetic procedures performed vitro vivo presented, highlighting most active each series.

Language: Английский

Citations

18
Selenium-containing compounds: a new hope for innovative treatments in Alzheimer’s disease and Parkinson’s disease DOI Creative Commons

Patryk Pyka,

Sabrina Garbo,

Rossella Fioravanti

et al.

Drug Discovery Today, Journal Year: 2024, Volume and Issue: 29(8), P. 104062 - 104062

Published: June 12, 2024

Neurodegenerative diseases are challenging to cure. To date, no cure has been found for Alzheimer's disease or Parkinson's disease, and current treatments able only slow the progression of manage their symptoms. After an introduction complex biology these diseases, we discuss beneficial effect selenium-containing agents, which show neuroprotective effects in vitro vivo. Indeed, selenium is essential trace element that being incorporated into innovative organoselenium compounds, can improve outcomes rodent even primate models with neurological deficits. Herein, critically recent findings field selenium-based applications disorders.

Language: Английский

Citations

7
Kinetic study of in vitro release of curcumin from chitosan biopolymer and the evaluation of biological efficacy DOI Creative Commons

Supuni Wijayawardana,

Charitha Thambiliyagodage, Madara Jayanetti

et al.

Arabian Journal of Chemistry, Journal Year: 2024, Volume and Issue: 17(9), P. 105896 - 105896

Published: July 6, 2024

Sustained release of curcumin from the polymeric carrier system chitosan, a natural biopolymer material derived chitin originated shrimp shell waste, was studied. Six kinetic models, zero order, first Korsmeyer–Peppas (KP), Peppas – Sahlin (PS), Higuchi, and Hixson–Crowell, were applied to study drug kinetics. The mechanism curcumin-chitosan composite evaluated by changing pH, ionic strength media, concentration. KP PS models selected among studied investigate chitosan based on R2 values (R2 > 0.99). model constants m in n stand for case II relaxation Fickian diffusion contribution, respectively. being < 0.43 suggests that governs release. Furthermore, there is noticeable difference between obtained parameters indicating Case play crucial roles chitosan. Polymer has been proven predominant role releasing at lower strengths higher pH values. Anti-inflammatory activity tested using egg-albumin denaturation assay, diphenyl-2-picrylhydrazyl assay carried out determine antioxidant composite. showed IC50 0.29 mg/ mL 1.08 anti-inflammatory anti-oxidant activities, shown antibacterial against Pseudomonas aeruginosa, Klebsiella pneumoniae, Staphylococcus aureus, which are highly effective S.aureus. resulting inhibition zones S.aureus 13.34 ± 0.34 mm, 16.34 0.60 0.73 mm 5, 10, 20 mg/ml concentrations, composite's minimum inhibitory concentration/ bactericidal concentration ratio S.aureus, K. P.aeruginosa greater than 4, suggesting they cause bacteriostatic effects.

Language: Английский

Citations

6
Novel Fe (III), Cu (II), and Zn (II) Chelates of Organoselenium‐Based Schiff Base: Design, Synthesis, Characterization, DFT, Anticancer, Antimicrobial, and Antioxidant Investigations DOI Open Access
Saad Shaaban, Ahmed M. Abu‐Dief, Mohamed Alaasar

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 10, 2024

ABSTRACT Novel three metal complexes were synthesized starting from the selenated Schiff base 2‐(((4‐(benzylselanyl)phenyl)imino)methyl)‐5‐nitrophenol ( BnSeOH ) ligand. Elements, spectral data, magnetic moment, molar conductance, and thermal gravimetric investigations used to confirm their structures, as well X‐ray diffraction, IR, NMR, MS spectroscopic techniques. Octahedral geometry was proposed for Fe (III), Cu (II), Zn (II) complexes. The anticancer antimicrobial activities assessed against various mammalian cells pathogenic strains. Within this context, (III) complex ligand most cytotoxic, toxicity more pronounced in case of HepG2 cells. Likewise, showed good activity Candida Albicans , Bacillus subtilis Pseudomonas aeruginosa pathogens. Furthermore, antioxidant properties also estimated using DPPH SOD bioassays. Computational analysis revealed exhibits lower reactivity relative its based on ΔE gap η values representing energy hardness. parameters examined study provide valuable insight into bonding, electronic properties, reactivity, polarity compounds under investigation. pharmacological computational findings point promising

Language: Английский

Citations

6
Antiproliferative Effect of Inorganic and Organic Selenium Compounds in Breast Cell Lines DOI Creative Commons

Nayara Souza da Costa,

Luíza Siqueira Lima,

Franciele Aparecida Mendes De Oliveira

et al.

Biomedicines, Journal Year: 2023, Volume and Issue: 11(5), P. 1346 - 1346

Published: May 3, 2023

Triple-negative breast cancer (TNBC) is an aggressive, fast-growing tumor that more likely to spread distant organs. Among women diagnosed with cancer, the prevalence of TNBC 20%, and treatment currently limited chemotherapy. Selenium (Se), essential micronutrient, has been explored as antiproliferative agent. Therefore, this study aimed evaluate effects exposure organic (selenomethionine, ebselen, diphenyl diselenide) inorganic (sodium selenate sodium selenite) Se molecules in different cell lines. The compounds were tested at 1, 10, 50, 100 μM for 48 h non-tumor line (MCF-10A) derivatives lines (BT-549 MDA-MB-231). on viability, apoptotic necrotic processes, colony formation, migration analyzed. Exposure selenomethionine did not alter evaluated parameters. However, had highest selectivity index (SI). doses selenite, diselenide resulted antimetastatic effects. Selenite a high SI BT line; however, ebselen was low both tumoral In conclusion, lines, additional tests are needed reveal compounds.

Language: Английский

Citations

15
Selenocyanates and selenotetrazoles derivatives: A detailed experimental and theoretical evaluation as corrosion inhibitors for mild steel in aggressive environment DOI
Caio Machado Fernandes, Pâmella Cordeiro, Victor Menezes

et al.

Electrochimica Acta, Journal Year: 2023, Volume and Issue: 475, P. 143629 - 143629

Published: Dec. 4, 2023

Language: Английский

Citations

14