Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication

Life, Journal Year: 2023, Volume and Issue: 13(4), P. 912 - 912

Published: March 30, 2023

Since the first report of organoselenium compound, ebselen, as a potent inhibitor SARS-CoV-2 Mpro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) characterized using spectroscopic techniques. Their geometries studied DFT B3LYP/6-311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 used model pharmacophores interpret binding requirements inhibitors. The antiviral efficiency novel compounds was assessed molecular docking against 6LU7 protein investigate possible interactions. Our results showed that primary bound ligands with high energy scores ranging from -8.19 -7.33 Kcal/mol 4c 4a -6.10 -6.20 6b 6a. Furthermore, data are Moreover, drug-likeness studies, including Lipinski's rule ADMET properties, also assessed. Interestingly, candidates manifested solid pharmacokinetic qualities studies. Overall, demonstrated organoselenium-based might serve epidemic.

Language: Английский

---

Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors

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

---

Recent Advances in the Synthesis and Antioxidant Activity of Low Molecular Mass Organoselenium Molecules

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

---

Kinetic study of in vitro release of curcumin from chitosan biopolymer and the evaluation of biological efficacy

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

---

Repurposed organoselenium tethered amidic acids as apoptosis inducers in melanoma cancer via P53, BAX, caspases-3, 6, 8, 9, BCL-2, MMP2, and MMP9 modulations

RSC Advances, Journal Year: 2024, Volume and Issue: 14(26), P. 18576 - 18587

Published: Jan. 1, 2024

Repurposed organoselenium tethered amidic acids as apoptosis inducers in melanoma.

Language: Английский

---

Innovative Multitarget Organoselenium Hybrids With Apoptotic and Anti‐Inflammatory Properties Acting as JAK1/STAT3 Suppressors

Drug Development Research, Journal Year: 2025, Volume and Issue: 86(2)

Published: March 18, 2025

ABSTRACT Herein, we report the design, synthesis, and characterization of novel organoselenium (OSe) hybrids ( 5 – 19 ) via modifications lead, N ‐(4‐selaneylphenyl)‐2‐selaneylacetamide. The OSe‐based thiazol 9 showed highest growth inhibition % (GI%) 64.72% relative to positive reference doxorubicin (DOX), with a GI% 79.5%. Furthermore, OSe derivatives low values compared normal cell lines employed, demonstrating their selectivity. tethered ‐chloroacetamide Schiff base cytotoxic effect an IC 50 (25.07 11.61 µM), respectively, against A549 tumor line (34.22 20.12 HELA cancer line. Enzyme‐linked immunosorbent assay study JAK1 STAT3 inhibitory potentials compounds in cells both promising activities 25.07 µM, respectively. Protein expression analysis on upregulation P53, BAX, Caspases 3, 6, 8, as apoptotic proteins. However, candidates expressed downregulation antiapoptotic proteins (BCL2, MMP2, MMP9). Moreover, described examined inflammatory proteins: COX2, IL‐6, IL‐1β. In addition, compound potential cycle arrest at G0, S, G2‐M layers, increase cellular levels. Finally, molecular docking studies most toward target receptors, binding scores interactions exceeding that cocrystallized inhibitor JAK1.

Language: Английский

---

Highly antibacterial behavior of casted films for wound dressings based on cellulose acetate containing dual compositions of ZnO and silver vanadate

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: 323, P. 129605 - 129605

Published: June 15, 2024

Language: Английский

---

Aminocarbonylation of 2-(N-substituted) 5-iodobenzoates: synthesis of glyoxylamido-anthranilates, their cytotoxicity and molecular modeling study

Chemical Papers, Journal Year: 2024, Volume and Issue: 78(9), P. 5639 - 5656

Published: May 14, 2024

Language: Английский

---

Pharmacological evaluation and binding behavior of 4,4′-diamino-2,2′-stilbene disulfonic acid with metal ions using spectroscopic techniques

Heliyon, Journal Year: 2024, Volume and Issue: 10(14), P. e34639 - e34639

Published: July 1, 2024

Industrial and human activities contribute significantly to the environmental contamination of heavy metal ions (HMIs), which have detrimental effects on aquatic life, plants, animals, causing major toxicological problems. The commercially available

Language: Английский

---

Investigating the anti-inflammatory potential of N-amidic acid organoselenium candidates: biological assessments, molecular docking, and molecular dynamics simulations

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

---