Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif

Molecular Diversity, Journal Year: 2022, Volume and Issue: 26(5), P. 2825 - 2845

Published: April 9, 2022

Language: Английский

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Bioactivity, cytotoxicity, and molecular modeling studies of novel sulfonamides as dual inhibitors of carbonic anhydrases and acetylcholinesterase

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125558 - 125558

Published: July 18, 2024

Language: Английский

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Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors

Molecular Diversity, Journal Year: 2022, Volume and Issue: 27(4), P. 1713 - 1733

Published: Sept. 14, 2022

Language: Английский

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Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors

Molecular Diversity, Journal Year: 2022, Volume and Issue: 27(4), P. 1735 - 1749

Published: Sept. 22, 2022

Language: Английский

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Assessment of hypolipidemic and anti‐inflammatory properties of walnut (Juglans regia) seed coat extract and modulates some metabolic enzymes activity in triton WR‐1339‐induced hyperlipidemia in rat kidney, liver, and heart

Journal of Molecular Recognition, Journal Year: 2022, Volume and Issue: 36(3)

Published: Dec. 20, 2022

Atherosclerosis and cognitive impairment are both influenced by hyperlipidemia. Due to their high margin of safety low cost, natural chemicals have recently attracted particular attention in the context treatment disease. Hence, purpose this study was investigate possible amendatory impact ethanol extract walnut (Juglans regia) seed coat (E-WSC) on some metabolic enzymes (glutathione reductase (GR), paraoxonase-1 (PON1), aldose (AR), sorbitol dehydrogenase (SDH), acetylcholinesterase (AChE), glutathione S-transferase (GST), butyrylcholinesterase (BChE)) activity liver, kidney, heart rats with Triton WR-1339-induced Rats were divided into five groups: control group, HL-Control group (Triton WR-1339 400 mg/kg, i.p administered group), E- WSC + 150 (150 mg/kg,o.d given 300 (E- o.d group) HL+ E-WSC (Group receiving 30 min prior administration i.p). In HL-Control, AR, SDH, BChE enzyme significantly increased all tissues compared control, while other studied decreased. The effects hyperlipidemia balance improved alterations investigated prevented E-WSC. As a result, promising compounds that can be used as adjuvant therapy disorders may found powder.

Language: Английский

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A novel series of thiosemicarbazone hybrid scaffolds: Design, synthesis, DFT studies, metabolic enzyme inhibition properties, and molecular docking calculations

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1280, P. 135077 - 135077

Published: Feb. 1, 2023

Language: Английский

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Effects of Carnosic and Usnic Acid on Pentose Phosphate Pathway Enzymes: An Experimental and Molecular Docking Study

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(27)

Published: July 12, 2024

Abstract 6‐phosphogluconate dehydrogenase (6PGD) and Glucose‐6‐phosphate (G6PD) are crucial enzymes involved in generating cellular reducing power. Modifying the balance of reduced NADPH is considered essential for cancer advancement combined therapeutic strategies. Usnic acid (UA) a physiologically active dibenzofuran derivative. Carnosic (CA) phenolic diterpene that has been isolated from several plants. This work evaluated inhibitory effects UA CA on G6PD 6PGD by vitro tests. Molecular docking studies were employed to predict mechanisms inhibition. IC 50 values determined be 49.50 μM 77.00 G6PD, 69.30 57.75 6PGD, respectively. The K i 35.01±7.69 43.46±10.48 104.87±11.86 31.17±2.55 was identified as most effective inhibitor against whereas exhibited best activity with estimated binding energies −8.0 −7.8 kcal/mol, respectively, molecular studies. Ultimately, it shown results obtained silico methods study strongly associated. These chemicals′ structure might assist creating medications focus pentose phosphate pathway.

Language: Английский

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Infection Medications: Assessment In‐Vitro Glutathione S‐Transferase Inhibition and Molecular Docking Study

ChemistrySelect, Journal Year: 2021, Volume and Issue: 6(43), P. 11915 - 11924

Published: Nov. 16, 2021

Abstract Glutathione S‐transferases (EC 2.5.1.18, GSTs), consisting of at least seven subfamilies, such as alpha, kappa, mu, pi, theta, zeta, and omega, are the family cytosolic proteins with many known functions also abundant in cells. Moreover, they play significant roles influencing efficacy bioavailability pharmaceutical agents humans. It is that multiple types cancer tissue frequently have high levels GSTs compared to corresponding healthy tissue. Herein, firstly, GST was purified from human erythrocytes by rapid straightforward chromatographic techniques. Subsequently, active infection medications, antimycotics (amphotericin B, anidulafungin, caspofungin), antibacterials (daptomycin, ertapenem, tigecycline), antiviral (ganciclovir) were assessed for their inhibitory actions versus GST. All drugs demonstrated micromolar potent activity towards Antifungal had K I constants ranging between 20.60±0.05 μM 50.43±0.12 μM, whilst antibacterial exhibited KIs range 20.92±0.09–114.80±0.41 μM. Daptomycin ertapenem competitive inhibition, while other noncompetitive inhibition. amphotericin B most ( =20.60±0.05 μM), contrast, drug ganciclovir highest inhibition constant =463.10±1.28 μM). Studying both in‐vitro molecular docking interactions silico activities these medications complex GST, an enzyme biologically important, demonstrates caused associations detected. The results here might provide structural guidance design more inhibitors.

Language: Английский

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N‐substituted phthalazine sulfonamide derivatives as non‐classical aldose reductase inhibitors

Journal of Molecular Recognition, Journal Year: 2022, Volume and Issue: 35(12)

Published: Sept. 8, 2022

Aldose reductase (AR, AKR1B1; EC 1.1.1.21) is an aldo-keto that has been widely investigated as enzyme crucially involved in the pathogenesis of several chronic complications, including nephropathy, neuropathy, retinopathy, and cataracts associated with diabetes mellitus. Although sulfonamides have reported to possess many other biological activities, continuation our interest designing discovering potent inhibitors AR, herein, we evaluated AR inhibitory potential N-substituted phthalazine sulfonamide derivatives 5a-l. The studies revealed all show excellent activity against KI constants ranging from 67.73 495.20 nM. Among these agents, 4-(6-nitro-1,4-dioxo-1,2,3,4-tetrahydrophthalazine-2-carbonyl)benzenesulfonamide (5e) 1,4-dioxo-3-(4-sulfamoylbenzoyl)-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid (5f) showed prominent values 148.20 nM, respectively, vs were found be more than epalrestat (KI = 852.50 nM), only inhibitor currently used therapy. Moreover, molecular docking also performed rationalize binding site interactions (5a-l) target AR. According ADME-Tox, predicts determined ARIs displaying suitable drug-like properties. identified this study may develop lead therapeutic agents inhibiting diabetic complications.

Language: Английский

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Synthesis, Biological Activity and Molecular Docking Studies of Novel Sulfonate Derivatives Bearing Salicylaldehyde

Chemistry & Biodiversity, Journal Year: 2022, Volume and Issue: 19(6)

Published: May 13, 2022

Enzyme activity alterations have been associated with many metabolism disorders and crucial roles in the pathogenesis of some diseases. Tyrosinase is a key enzyme melanin biosynthesis, which responsible for skin pigmentation to protect from solar radiation. Pancreatic lipase has considered treatment obesity. Herein, we reported synthesis inhibitions series sulfonates as possible tyrosinase pancreatic inhibitors. According calculated IC50 values, compound 3f (74.1±11.1 μM) 3c (86.6±6.9 were determined be best inhibitors among synthesized compounds enzymes, respectively. The approach yielded at extremely high level by creating very flexible structural domains chemically modified groups. characterization target molecules was implemented 1 H-NMR, 13 C-NMR, HR-MS analyses. Also, molecular docking studies enzymes conducted using AutoDock Vina software. Additionally, absorption distribution, metabolism, excretion (ADME) performed uncover compounds' pharmacokinetics, drug similarities, medicinal properties novel sulfonate derivatives bearing salicylaldehyde.

Language: Английский

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