Cited by Solid Acid-Catalyzed Green Synthesis of Bis-Schiff Bases: Spectroscopic, DFT, Molecular Docking, and ADMET Studies

Preparation, spectral characterization, in silico ADME studies, molecular docking, and antioxidant activity of some derivatives of the Oxazepine symmetrical dimers DOI

Abdul Jabbar, Manaf A. Guma,

Rasim Farraj Muslim

et al.

AIP conference proceedings, Journal Year: 2025, Volume and Issue: 3303, P. 040009 - 040009

Published: Jan. 1, 2025

Language: Английский

Citations

Synthesis Development, Spectroscopy Characterizations, and Molecular Docking Study of Some New Bis-1,3-Oxazepine and Bis-1,3-Benzoxazepine Derivatives DOI

Bashar Mall Allah Salih,

Shireen Rashid Mohammed,

Maher Khalid

et al.

Oriental Journal Of Chemistry, Journal Year: 2025, Volume and Issue: 41(2), P. 563 - 572

Published: April 28, 2025

Several novel Bis-Oxazepine and Bis-Benzoxazepine derivatives have been produced by condensation cyclization processes over two effective practical stages. The first stage involved utilizing the Dean-Stark apparatus to create imine intermediates through reactions of 3-hydroxy benzaldehyde with various aromatic diamine substrates in presence glacial acetic acid as a catalyst. second required treatment bis-Schiff base intermediate maleic- or phthalic anhydride dry benzene produce desired 70-95% yields using microwave irradiation. molecular docking chemicals was conducted against progesterone receptor. results indicate potential anticancer properties for three compounds, which show most promising findings. These compounds obtained higher scores (ΔG −9.58, −9.28, −9.11 kcal/mol), forming hydrogen bonds target protein.

Language: Английский

Citations

Design, Synthesis, and Molecular Docking Studies of Integrated Benzylidenethiazolidine‐2,4‐Dione and Thieno[2,3‐d]pyrimidine‐6‐Carboxylate Derivatives as Potent Antidiabetic agents DOI

Begari Nagaraju,

Muthirevula Rajeswari,

Nalluri Vedasree

et al.

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(48)

Published: Dec. 21, 2023

Abstract The present work describes the synthesis of new series 5‐arylidene‐thiazolidine‐2,4‐dione, thieno[2,3‐d]pyrimidine‐6‐carboxylate derivatives 9 a – o . A variety spectroscopic techniques like IR, 13 CNMR, 1 HNMR and LCMS were used to establish presence every synthesized scaffold. antioxidant activity target compounds has been studied by three different methods indicated significant DPPH, NO H 2 O Further, all evaluated for in vitro antidiabetic potential against human pancreatic α‐amylase (PDB ID: 5NN3) lysosomal acid α‐glucosidase 2QV4) enzymes followed Molecular docking studies ascertain binding interactions with enzymes. b g containing methoxy groups found exhibit potent activity. Therefore, it was rationalized that two privileged pharmacophores i. e. aryledenethiazolidine‐2,4‐dione assimilated hybrids, may be beneficial as lead template advance future anti‐diabetic agents. Thus, benzylidenethiazolidine‐2,4‐dione thieno[2,3‐d], preferred pharmacophores, rationalized. Assimilation ‐pyrimidine‐6‐carboxylate hybrids could advantageous development drugs.

Language: Английский

Citations

ZnFe2O4 Assisted Facile Green Synthesis, Structural Conformation, In-Silico and In-vitro Antimicrobial Exploration of some Piperidine Moiety Schiff's Bases DOI

N. Dinesh kumar,

M. Swaminathan, Karuppaiah Selvakumar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140918 - 140918

Published: Nov. 1, 2024

Language: Английский

Citations

Synthesis, spectral, single crystal XRD structure, Hirshfeld surface, molecular docking and in silico ADMET studies of symmetrical azine: 1,2-bis(4 (methylthio) benzylidene)hydrazine DOI

S. Ramkumar,

R. Rajalakshmi

Materials Today Proceedings, Journal Year: 2023, Volume and Issue: unknown

Published: June 1, 2023

Language: Английский

Citations

Synthesis, ADME Profiling, Antibacterial Screening and Molecular Docking of Some New Tetrazole‐Heterocycle Hybrids DOI

Mahmoud Hammadi Gailan,

Maha Salih Hussein, Ghada F. Elmasry

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(22)

Published: June 10, 2024

Abstract Over the past 20 years, there has been a notable rise in incidence of invasive bacterial infections. This increase mostly linked to growth drug‐resistant bacteria. Tetrazoles have considered as promising antibacterial agents and their effectiveness may be enhanced by hybridization with other pharmacophores. In this work, series tetrazole hybrids ( 1 ‐ 6 ) containing oxazepane pyrazole rings well Mannich bases 7 , 8 were synthesized via Schiff reactions, respectively. The compositions proven spectroscopically using infrared spectra, proton H) carbon‐13 13 C) nuclear magnetic resonance spectra elemental analyses. Moreover, pharmacokinetic properties viz Absorption, Distribution, Metabolism Excretion (ADME) predicted silico SwissADME server. Compounds 2 4 – attaining best drug‐likeness screened for activities against Staphylococcus epidermidis Streptococcus mutans at different concentrations comparison tetracycline amikacin, Afterwards, molecular docking study was performed explore potential binding patterns new compounds. Collectively, 5 found higher inhibitory potencies compared tetracycline, serving them candidates which can further optimized future.

Language: Английский

Citations

Solid Acid-Catalyzed Green Synthesis of Bis-Schiff Bases: Spectroscopic, DFT, Molecular Docking, and ADMET Studies DOI

N. Dinesh kumar,

G. Thirunarayanan,

R. Elancheran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140603 - 140603

Published: Nov. 5, 2024

Language: Английский

Citations