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Cell-based and computational toxicity profiling of thiourea and imine derivatives in Acanthamoeba sp. as environmental bioindicators for potential optoelectronic applications.

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Title: Cell-based and computational toxicity profiling of thiourea and imine derivatives in Acanthamoeba sp. as environmental bioindicators for potential optoelectronic applications.
Authors: Manisekaran, Thivyan1 (AUTHOR), Khairul, Wan M.1 (AUTHOR) wmkhairul@umt.edu.my, Mohd Rashid, Nur Amirah Nabilah1 (AUTHOR), Musa, Fariq Zulfaqar1 (AUTHOR), Tuan Johari, Syed Ahmad Tajudin2 (AUTHOR), Razali, Siti Aisyah3 (AUTHOR), Hashim, Fatimah1,3 (AUTHOR) fatimah.h@umt.edu.my, Mohammed, Mas1 (AUTHOR), Rahamathullah, Rafizah4 (AUTHOR), Syahrul Fahmy, Amira Nabiha Najwa1,5 (AUTHOR)
Source: Chemosphere. Apr2026, Vol. 399, pN.PAG-N.PAG. 1p.
Subjects: Acanthamoeba, Bioindicators, Cytotoxins, Single-strand DNA breaks, Semiconductors, Molecular docking, Imine derivatives, Molecules
Abstract: Acanthamoeba sp., a sensitive yet underutilised environmental bioindicator, was utilised to evaluate the toxicity of two emerging hybrid moieties, AN6C and F-2a, with potential applications in optoelectronic materials. This study highlights implications for future safety, ecological monitoring, and environmental health assessment of the two hybrid moieties. The structures were confirmed by spectroscopic analysis, namely FTIR, 1D NMR, and UV-visible analysis. The HOMO-LUMO gaps of these compounds are below 4 eV, indicating their semiconducting properties. Additionally, the presence of the (-CH N-) moiety in AN6C , as well as the presence of carbonyl (C O) and thiocarbonyl (C S) groups in F-2a , reveals a good binding capacity in inhibiting cell growth. A cytotoxicity screening was conducted using the MTT assay to examine dose-response activities based on the IC 50 values obtained. Thiourea (F-2a) exhibits an IC 50 value of 24.32 μg/mL, while imine (AN6C) shows a significantly lower IC 50 value of 0.4589 μg/mL. Post-treatment cell morphology and cytoplasmic biochemical changes, assessed through light and fluorescence microscopy, revealed rounded and floating encystment phases, yellowish-orange granulation within the cells, and burst-open plasma membranes, indicating the presence of autophagy and necrosis. The DNA laddering assay indicated that DNA fragmentation occurred at 1100, 900, and 100 bp after treatment with both compounds. Analysis of mitochondrial membrane potential (MMP) by flow cytometry demonstrated that F-2a and AN6C produced 20.6% and 16% disruption of the MMP, respectively. Molecular docking simulation was conducted on the profilin protein of Acanthamoeba sp., profilin II (PDB ID: 2ACG), a small cytoskeletal protein that binds to actin and is required for normal actin cytoskeleton function. F-2a exhibited a docking score of −6.2 kcal/mol, indicating high binding affinity, and interacted with 12 amino acid residues compared to AN6C , which showed a docking score of −3.4 kcal/mol and interacted with nine amino acid residues of the 2ACG protein. These findings were evaluated to generate hypotheses regarding the roles and effects of the hybrid moieties and their conjugated functional groups at cellular, molecular, and in silico levels on eukaryotic microorganisms that are sensitive to environmental change. [Display omitted] • Thiourea (F-2a) and imine (AN6C) was assessed as semiconductor materials towards optoelectronic prospective. • The thiourea derivative F-2a demonstrated lower toxicity than the imine derivative AN6C against Acanthamoeba cells. • Cytoplasmic observations revealed that treatment with both F-2a and AN6C induced encystment and necrotic-like morphology. • Genomic analysis confirmed DNA fragmentation following treatment with both compounds. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Acanthamoeba sp., a sensitive yet underutilised environmental bioindicator, was utilised to evaluate the toxicity of two emerging hybrid moieties, AN6C and F-2a, with potential applications in optoelectronic materials. This study highlights implications for future safety, ecological monitoring, and environmental health assessment of the two hybrid moieties. The structures were confirmed by spectroscopic analysis, namely FTIR, 1D NMR, and UV-visible analysis. The HOMO-LUMO gaps of these compounds are below 4 eV, indicating their semiconducting properties. Additionally, the presence of the (-CH N-) moiety in AN6C , as well as the presence of carbonyl (C O) and thiocarbonyl (C S) groups in F-2a , reveals a good binding capacity in inhibiting cell growth. A cytotoxicity screening was conducted using the MTT assay to examine dose-response activities based on the IC 50 values obtained. Thiourea (F-2a) exhibits an IC 50 value of 24.32 μg/mL, while imine (AN6C) shows a significantly lower IC 50 value of 0.4589 μg/mL. Post-treatment cell morphology and cytoplasmic biochemical changes, assessed through light and fluorescence microscopy, revealed rounded and floating encystment phases, yellowish-orange granulation within the cells, and burst-open plasma membranes, indicating the presence of autophagy and necrosis. The DNA laddering assay indicated that DNA fragmentation occurred at 1100, 900, and 100 bp after treatment with both compounds. Analysis of mitochondrial membrane potential (MMP) by flow cytometry demonstrated that F-2a and AN6C produced 20.6% and 16% disruption of the MMP, respectively. Molecular docking simulation was conducted on the profilin protein of Acanthamoeba sp., profilin II (PDB ID: 2ACG), a small cytoskeletal protein that binds to actin and is required for normal actin cytoskeleton function. F-2a exhibited a docking score of −6.2 kcal/mol, indicating high binding affinity, and interacted with 12 amino acid residues compared to AN6C , which showed a docking score of −3.4 kcal/mol and interacted with nine amino acid residues of the 2ACG protein. These findings were evaluated to generate hypotheses regarding the roles and effects of the hybrid moieties and their conjugated functional groups at cellular, molecular, and in silico levels on eukaryotic microorganisms that are sensitive to environmental change. [Display omitted] • Thiourea (F-2a) and imine (AN6C) was assessed as semiconductor materials towards optoelectronic prospective. • The thiourea derivative F-2a demonstrated lower toxicity than the imine derivative AN6C against Acanthamoeba cells. • Cytoplasmic observations revealed that treatment with both F-2a and AN6C induced encystment and necrotic-like morphology. • Genomic analysis confirmed DNA fragmentation following treatment with both compounds. [ABSTRACT FROM AUTHOR]
ISSN:00456535
DOI:10.1016/j.chemosphere.2026.144891