Synthesis, Molecular Docking Study, Molecular Dynamics Simulation and Adme Prediction of New Sulfa Drugs Having Ca Ii Inhibitory Effect and Antidiabetic Activity DOI
Sali̇ha Alyar, Ümmühan Özdemir Özmen, Şevki Adem

et al.

Published: Jan. 1, 2024

Language: Английский

Bioactivity, cytotoxicity, and molecular modeling studies of novel sulfonamides as dual inhibitors of carbonic anhydrases and acetylcholinesterase DOI
Özcan Güleç, Cüneyt Türkeş, Mustafa Arslan

et al.

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

Published: July 18, 2024

Language: Английский

Citations

30
Discovery and Mechanistic Studies of Dual-Target Hits for Carbonic Anhydrase IX and VEGFR-2 as Potential Agents for Solid Tumors: X-ray, In Vitro, In Vivo, and In Silico Investigations of Coumarin-Based Thiazoles DOI
Salma M. Hefny, Tarek F. El‐Moselhy,

Nabaweya Sharaf El-Din

et al.

Journal of Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 67(9), P. 7406 - 7430

Published: April 20, 2024

A dual-targeting approach is predicted to yield better cancer therapy outcomes. Consequently, a series of coumarin-based thiazoles (5a–h, 6, and 7a–e) were designed constructed as potential carbonic anhydrase (CA) VEGFR-2 suppressors. The inhibitory actions the target compounds assessed against CA isoforms IX VEGFR-2. assay results showed that 5a, 5d, 5e can effectively inhibit both targets. cytotoxic effects tested on pancreatic, breast, prostate cells (PANC1, MCF7, PC3). Further mechanistic investigation disclosed ability interrupt PANC1 cell progression in S stage by triggering apoptotic cascade, seen increased levels caspases 3, 9, BAX, alongside Bcl-2 decline. Moreover, vivo efficacy compound an antitumor agent was evaluated. Also, molecular docking dynamics displayed distinctive interactions between binding pockets.

Language: Английский

Citations

15
A new framework for novel analogues of pazopanib as potent and selective human carbonic anhydrase inhibitors: Design, repurposing rational, synthesis, crystallographic, in vivo and in vitro biological assessments DOI
Salma M. Hefny, Tarek F. El‐Moselhy,

Nabaweya Sharaf El-Din

et al.

European Journal of Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 274, P. 116527 - 116527

Published: May 24, 2024

Language: Английский

Citations

15
Explore new quinoxaline pharmacophore tethered sulfonamide fragments as in vitro α‐glucosidase, α‐amylase, and acetylcholinesterase inhibitors with ADMET and molecular modeling simulation DOI
Ahmed Ragab, Mohamed A. Salem, Yousry A. Ammar

et al.

Drug Development Research, Journal Year: 2024, Volume and Issue: 85(4)

Published: June 1, 2024

Abstract A new series of quinoxaline‐sulfonamide derivatives 3 – 12 were synthesized using fragment‐based drug design by reaction quinoxaline sulfonyl chloride (QSC) with different amines and hydrazines. The evaluated for antidiabetic anti‐Alzheimer's potential against α‐glucosidase, α‐amylase, acetylcholinesterase enzymes. These showed good to moderate potency α‐amylase α‐glucosidase inhibitory percentages between 24.34 ± 0.01%–63.09 0.02% 28.95 0.04%–75.36 0.01%, respectively. Surprisingly, bis ‐sulfonamide derivative 4 revealed the most potent activity 75.36 0.01% 63.09 α ‐glucosidase compared acarbose (IP = 57.79 67.33 0.01%), Moreover, exhibited as a minute decline from compound 44.93 38.95 0.01%. Additionally, in vitro designed weak activity. Still, sulfonamide‐quinoxaline emerged active member percentage 41.92 donepezil 67.27 0.60%). DFT calculations, docking simulation, target prediction, ADMET analysis performed discussed detail.

Language: Английский

Citations

10
Novel sulfonamide-tethered Schiff bases as anti-proliferative agents with VEGFR-2 inhibitory activity: Synthesis, biological assessment, and molecular dynamic simulations DOI
Moataz A. Shaldam,

Maha-Hamadien Abdulla,

Andrea Angeli

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1309, P. 138148 - 138148

Published: March 26, 2024

Language: Английский

Citations

8
Synthesis of new sulfonamide derivatives: Investigation of their interactions with carbonic anhydrase and cholinesterase enzymes by in vitro and in silico evaluations DOI
Muhammet Gürkan Kurban, Reşit Çakmak, Eyüp Başaran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1314, P. 138798 - 138798

Published: May 30, 2024

Language: Английский

Citations

8
Development of pyrazolo[1,5-a]pyrimidine-grafted coumarins as selective carbonic anhydrase inhibitors and tubulin polymerization inhibitors with potent anticancer activity DOI
Mahmoud S. Elkotamy, Mohamed A. Abdelrahman, Simone Giovannuzzi

et al.

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 140462 - 140462

Published: Jan. 1, 2025

Language: Английский

Citations

1
Discovery of new sulfonamide-tethered 2-aryl-4-anilinoquinazolines as the first-in-class dual carbonic anhydrase and EGFR inhibitors DOI
Wagdy M. Eldehna,

Zainab M. Elsayed,

Andrea Ammara

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 279, P. 135010 - 135010

Published: Aug. 26, 2024

Language: Английский

Citations

7
Discovery of new anti-diabetic potential agents based on paracetamol incorporating sulfa-drugs: Design, synthesis, α-amylase, and α-glucosidase inhibitors with molecular docking simulation DOI
Hamdy Khamees Thabet, Ahmed Ragab, Mohd Imran

et al.

European Journal of Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 275, P. 116589 - 116589

Published: June 12, 2024

Language: Английский

Citations

6
Muti-target rationale design of novel substituted N-phenyl-2-((6-phenylpyridazin-3-yl)thio)acetamide candidates as telomerase/JAK1/STAT3/TLR4 inhibitors: In vitro and in vivo investigations DOI
Moataz A. Shaldam, Mai H. A. Mousa, Haytham O. Tawfik

et al.

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107843 - 107843

Published: Sept. 24, 2024

Language: Английский

Citations

5