Synthesis and Molecular Docking Study of Hydrazone Schiff Bases of α‐Naphthalene‐Containing Alkyl Phenyl Ether Fragment as Potent α‐Amylase and α‐Glucosidase Inhibitors DOI

Tanzeela Ahmad Shah,

Aftab Alam,

Zainab Zainab

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(42)

Published: Nov. 1, 2024

Abstract In this study, new Schiff base derivatives of α‐naphthalene acetic acid containing alkyl phenyl ether fragment have been effectively synthesized through multistep reaction process, characterized by 1 H‐NMR and 13 C‐NMR spectroscopy. These tested for their in vitro α‐amylase α‐glucosidase inhibitory activities. the series, 8 compounds ( 2j, 2f, 2e, 2m, 2a, 2b, 2l, 2c ) exhibited promising inhibition with IC 50 values from 5.38 ± 0.36 to 14.59 0.64 µg/mL. Similarly, case activity, 10 2c, 2i, 2d, 2l excellent activity having 6.96 0.39 16.27 0.31 µg/mL, wheras remaining good‐to‐least antidiabetic potential. The ADME properties were calculated all using Swiss‐ADME web tool. Furthermore, docking studies identified binding modes compounds.

Language: Английский

Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment DOI Creative Commons

Saba Gul,

Faheem Jan,

Aftab Alam

et al.

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

Published: Feb. 10, 2024

Abstract A library of novel bis -Schiff base derivatives based on thiobarbituric acid has been effectively synthesized by multi-step reactions as part our ongoing pursuit anti-diabetic agents. All these were subjected to in vitro α-glucosidase inhibitory potential testing after structural confirmation modern spectroscopic techniques. Among them, compound 8 (IC 50 = 0.10 ± 0.05 µM), and 9 0.13 0.03 µM) exhibited promising activity better than the standard drug acarbose 0.27 0.04 µM). Similarly, ( 5 , 6 7 10 4 ) showed significant good range IC values from 0.32 0.52 0.02 µM. These docked with target protein elucidate their binding affinities key interactions, providing additional insights into mechanisms. The chemical nature compounds reveal performing density functional theory (DFT) calculation using hybrid B3LYP 6-311++G(d,p) basis set. presence intramolecular H-bonding was explored DFT-d3 reduced gradient (RGD) analysis. Furthermore, various reactivity parameters TD-DFT at CAM-B3LYP/6-311++G(d,p) method.

Language: Английский

Citations

47

Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights DOI

Sana Idris,

Faheem Jan,

Mahnoor Waheed

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1304, P. 137669 - 137669

Published: Jan. 29, 2024

Language: Английский

Citations

27

Comprehensive Evaluation of Purine Analogues: Cytotoxic and Antioxidant Activities, Enzyme Inhibition, DFT Insights, and Molecular Docking Analysis DOI

Medine Canakdag,

Mehran Feizi‐Dehnayebi,

Sevgi Kundu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140798 - 140798

Published: Nov. 1, 2024

Language: Английский

Citations

19

Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads DOI

Mahmoud A. E. A. A. A. El-Remaily,

Moustafa O. Aboelez,

Hend A. A. Ezelarab

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 7, 2024

Language: Английский

Citations

10

Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations DOI

Faheem Jan,

Sana Idris,

Mahnoor Waheed

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1311, P. 138459 - 138459

Published: April 28, 2024

Language: Английский

Citations

9

Designing and Synthesis of Novel Fexofenadine‐Derived Hydrazone‐Schiff bases as Potential Urease Inhibitors: In‐Vitro, Molecular Docking and DFT Investigations DOI
Muhammad Ayaz, Aftab Alam,

Zainab Zainab

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(8)

Published: May 23, 2024

Thirteen novel hydrazone-Schiff bases (3-15) of fexofenadine were succesfully synthesized, structurally deduced and finally assessed their capability to inhibit urease enzyme (in vitro). In the series, six compounds 12 (IC

Language: Английский

Citations

8

Synthesis of novel 2-mercapto-1,3,4-oxadiazole derivatives as potent urease inhibitors: In vitro and in silico investigations DOI
Aziz Khan, Ahmed A. Elhenawy, Munir Ur Rehman

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138596 - 138596

Published: May 16, 2024

Language: Английский

Citations

5

Discovering the anti-diabetic potential of thiosemicarbazone derivatives: In vitro α-glucosidase, α-amylase inhibitory activities with molecular docking and DFT investigations DOI

Saba Gul,

Ahmed A. Elhenawy,

Qaisar Ali

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138671 - 138671

Published: May 19, 2024

Language: Английский

Citations

5

Novel acyl hydrazide derivatives of polyhydroquinoline as potent anti-diabetic and anti-glycating agents: Synthesis, in vitro α-amylase, α-glucosidase inhibition and anti-glycating activity with molecular docking insights DOI
Sajjad ur Rahman, Aftab Alam, Zahida Parveen

et al.

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 150, P. 107501 - 107501

Published: May 31, 2024

Language: Английский

Citations

5

Undescribed secondary metabolites derived from Cinnamomum migao H. W. Li, showcasing anti-inflammatory, antioxidant, and in silico properties DOI
Ishaq Muhammad, Syed Shams ul Hassan, Muhammad Farooq

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138485 - 138485

Published: April 29, 2024

Language: Английский

Citations

4