Novel spiroindoline derivatives targeting aldose reductase against diabetic complications: Bioactivity, cytotoxicity, and molecular modeling studies

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 145, P. 107221 - 107221

Published: Feb. 19, 2024

Language: Английский

---

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

---

Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Jan. 2, 2024

Abstract Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM ALPM, two food-derived inhibitors XO. We used molecular docking to obtain three systems then conducted 200 ns dynamics simulations for Apo, LWM, ALPM systems. The results reveal stronger binding affinity peptide XO, potentially due increased hydrogen bond formation. Notable changes were observed XO tunnel upon inhibitor binding, particularly with which showed thinner, longer, more twisted configuration compared ALPM. highlights importance residue F914 allosteric pathway. Methodologically, we utilized perturbed response scan (PRS) based Python, enhancing tools MD analysis. These findings deepen our understanding anti-XO could inform food-based therapeutics reducing uric acid levels minimal side effects.

Language: Английский

---

Carbonic anhydrase inhibition by antiviral drugs in vitro and in silico

Journal of Molecular Recognition, Journal Year: 2023, Volume and Issue: 36(12)

Published: Oct. 8, 2023

Abstract Enzyme inhibition is a commonly utilized method for controlling enzymatic activity in various physiologically relevant biological systems. Herein, the selected five active antiviral drugs, abacavir, emtricitabine, lamivudine, ribavirin, and ritonavir, were assayed as inhibitors of two human isoforms metalloenzyme carbonic anhydrase ( h CA, EC 4.2.1.1) involved physiological/pathological conditions. For this aim, vitro silico studies performed to gain insights into plausible binding interactions affinities drugs within CA I II isoforms' sites. The I, an isoform some pathological conditions such retinal or cerebral edema, was moderately inhibited by these at micromolar concentrations with K s spanning from 0.49 ± 0.05 3.51 0.37 μM compared reference drug acetazolamide (AAZ, 0.19 0.01 μM). Moreover, II, promising target glaucoma, epilepsy, altitude sickness, reasonably agents, range 0.64 0.08–5.80 AAZ 0.17 Both results demonstrated significant between CAs that they can support therapeutic targets against above‐mentioned Additionally, obtained will help optimize clinical dosage regimens avoid drug–drug unexpectedly when used combination other agents.

Language: Английский

---

New naphthoquinone thiazole hybrids as carbonic anhydrase and cholinesterase inhibitors: Synthesis, crystal structure, molecular docking, and acid dissociation constant

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1301, P. 137365 - 137365

Published: Dec. 19, 2023

Language: Английский

---

Dynamics of small molecule-enzyme interactions: Novel benzenesulfonamides as multi-target agents endowed with inhibitory effects against some metabolic enzymes

Archives of Biochemistry and Biophysics, Journal Year: 2024, Volume and Issue: 759, P. 110099 - 110099

Published: July 14, 2024

Language: Английский

---

Protective effects of esculetin against doxorubicin‐induced toxicity correlated with oxidative stress in rat liver: In vivo and in silico studies

Journal of Biochemical and Molecular Toxicology, Journal Year: 2024, Volume and Issue: 38(4)

Published: April 1, 2024

Abstract Doxorubicin (DOX) is widely used in cancer treatment but the dose‐related toxicity of DOX on organs including liver limit its use. Therefore, there great interest combining with natural compounds antioxidant properties to reduce and increase drug efficacy. Esculetin a coumarin derivative biological encompassing anti‐inflammatory activities. In light these properties, this study was meticulously crafted investigate potential esculetin preventing doxorubicin (DOX)‐induced hepatotoxicity Sprague‐Dawley rats. The rats were divided into total six groups: control group, group (administered at cumulative dose 5 mg/kg intraperitoneally every other day for 2 weeks), E50 50 day), E100 100 day) combined groups (DOX + E100) which administered together DOX. treatments, both alone combination E50, manifested reduction catalase (CAT mRNA) levels comparison group. Notably, enzymatic activities superoxide dismutase (SOD), CAT, glutathione peroxidase (GPx) witnessed significant decreases treated Moreover, induced statistically elevation malondialdehyde (MDA) levels, coupled concurrent decrease (GSH) levels. Additionally, molecular docking studies conducted. However, further are needed confirm hepatoprotective precisely elucidate mechanisms action.

Language: Английский

---

Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 396, P. 123983 - 123983

Published: Jan. 7, 2024

Language: Английский

---

Revealing the mechanism underlying the viscosity improvement of rice protein yogurt by the presence of in-situ-produced dextrans

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 294, P. 139400 - 139400

Published: Jan. 5, 2025

Language: Английский

---

Discovery of pyrazoline analogs as multi-targeting cholinesterase, β-secretase and Aβ aggregation inhibitors through lead optimization strategy

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 140436 - 140436

Published: Jan. 1, 2025

Language: Английский

---