New Co(II) Schiff base complexes of 3-ethoxy-4-hydroxybenzaldehyde and chlorophenyl ethylamine derivatives as potent antimicrobial agents: Design, synthesis, molecular docking, DFT calculations, and in silico ADME profiles

Alnoman, Maryam M.; Parveen, Shazia; Alnoman, Rua B.; Khan, Arif; Khaleil, Mona M.; Jaremko, Mariusz; Al-Younis, Inas; Emwas, Abdul-Hamid

doi:10.1016/j.molstruc.2024.138021

Cited by 3 publications

(1 citation statement)

References 67 publications

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“…Besides, Schiff base compounds including tamoxifen, thiacetazone, and nifuroxazide, are utilized for treating breast cancer, tuberculosis, and intestinal infections, respectively [ 14 , 15 ]. Nowadays, microbial pathogens are a major cause of mortality throughout the world [ 6 , 16 ]. The Corona pandemic is one of the most recent examples of this issue.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Abedin,

Pal,

Uddin

et al. 2024

Heliyon

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Section: Introductionmentioning

confidence: 99%

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Abedin,

Pal,

Uddin

et al. 2024

Heliyon

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Novel Cyclopropyl Appended 1,3‐Thiazole‐2‐Imines as Multi‐Target Agents: Design, Synthesis, Biological Evaluation and Computational Studies

Zaman,

Saeed,

ul Muntaha

et al. 2024

Asian J Org Chem

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In the present work, we developed a library of novel cyclopropyl clubbed 1,3‐thiazole‐2‐imines (6a‐h) from the efficient cyclization between multistep synthesized thiourea precursors and ethyl 2‐chloroacetoacetate. Subsequently, the in vitro biological screening including antibacterial, α‐amylase, and proteinase K inhibition was carried out to assess their inhibition potential. In general, all synthesized compounds revealed moderate to significant potency. The compound (6a) with no substitution at the phenyl ring exhibited the highest inhibitory activity amongst all, with an IC50 value of 1.716 ± 0.062 µM against proteinase K. Fortunately, this compound (6a) also unfolded the most significant antibacterial potential against B. subtilis showing 20 mm zone of inhibition. The compound (6d) possessing a naphthyl ring was found to be the most potent inhibitor of amylase displaying IC50 value of 1.634 ± 0.002 µM. Diverse substitution patterns on 2‐imino‐1,3‐thiazoline pharmacophores provided a valuable basis for SAR analysis. Computational studies including DFT, molecular electrostatic potential, molecular docking, and ADMET were conducted to predict the chemical reactivity, ligand‐protein binding interactions, and drug‐likeness of synthesized compounds. Hence these studies highlighted our synthesized compounds as novel antibacterial, α‐amylase, and proteinase K inhibitors.

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Structural and computational exploration of zwitterionic and quinoidal forms in Schiff base compound

Bharath,

Udaya Kumar,

Mahesha

et al. 2025

Journal of Molecular Structure

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New Co(II) Schiff base complexes of 3-ethoxy-4-hydroxybenzaldehyde and chlorophenyl ethylamine derivatives as potent antimicrobial agents: Design, synthesis, molecular docking, DFT calculations, and in silico ADME profiles

Cited by 3 publications

References 67 publications

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Novel Cyclopropyl Appended 1,3‐Thiazole‐2‐Imines as Multi‐Target Agents: Design, Synthesis, Biological Evaluation and Computational Studies

Structural and computational exploration of zwitterionic and quinoidal forms in Schiff base compound

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