Search Results (873)

The biosynthesis of copper and copper oxide nanoparticles (Cu/CuO-NPs) has attracted considerable interest due to its non-toxic, eco-friendly nature and wide-ranging applications, especially in nanomedicine and biomedical fields. Traditional nanoparticle production methods often involve toxic chemicals and generate harmful byproducts. In contrast, biological synthesis provides a cleaner, safer, more cost-effective, and sustainable alternative. Various biological sources, including plants, bacteria, fungi, and yeast, have been employed for the efficient and non-toxic production of Cu/CuO-NPs. These organisms contain diverse biomolecules such as enzymes, proteins, amino acids, vitamins, flavonoids, and alkaloids that function as reducing, capping, and stabilizing agents during nanoparticle formation. The biologically synthesized Cu/CuO-NPs are characterized using UV-VIS spectroscopy, Raman spectroscopy, TEM, SEM, EDX, XRD, TGA, XPS, FTIR, DLS, zeta potential analyzer, etc. Cu/CuO-NPs hold promise for applications in nanomedicine, primarily because of their strong antimicrobial and anticancer activities and potential use as disinfectants against infectious diseases. Various reports have suggested that the biologically synthesized Cu/CuO-NPs have exhibited significant antimicrobial and anticancer efficacies against pathogenic bacteria, fungi and viruses and various cancer cells. Due to their nanoscale dimensions and extensive surface area, Cu/CuO nanoparticles can readily infiltrate cell walls, disrupt membrane integrity, generate reactive oxygen species, and hinder both DNA replication and protein production, leading to cell death. The present review comprehensively describes the biological synthesis of Cu/CuO-NPs, their characterization techniques, and potential antibacterial, antifungal, antiviral, and anticancer applications. The modes of action for antibacterial, antifungal, antiviral, and anticancer properties have also been explored critically. Full article

Clarifying the immune response mechanisms of Tetranychus urticae against Isaria cateniannulata is critical for developing sustainable pest control strategies. In this study, we employed transcriptome sequencing to identify immune-related genes responsive to Isaria cateniannulata infection, followed by integrative analysis using qRT-PCR, bioinformatics analysis and RNA interference (RNAi) to systematically study the expression patterns and functions of key candidate genes. The results indicated that a total of 342 genes were significantly differentially expressed in Tetranychus urticae following Isaria cateniannulata infection, including 322 up-regulated genes and 20 down-regulated genes. These differentially expressed genes were mainly enriched in immune-related pathways, including lysosomes, autophagy, phagosomes, apoptosis and NOD-like receptor signaling. Isaria cateniannulata infection resulted in different expression levels of candidate genes across various developmental stages of Tetranychus urticae. Among these, TuAPOD and TuPLA2 were highly expressed across all developmental stages, and their encoded proteins—comprising α-helices, extended strands, and random coils—shared high sequence similarity with homologs from other arthropods. RNAi-mediated silencing of these two genes achieved over 75% efficiency at 36 h. Combining RNAi with Isaria cateniannulata treatment significantly increased mortality and suppressed oviposition, with the highest 72 h mortality rate observed in the TuPLA2 + H13 treatment group (98.33%). This study provides preliminary insight into the molecular mechanism underlying Tetranychus urticae’s response to Isaria cateniannulata infection, clarifies the key role of lipid metabolism-related genes in antifungal immunity, and further confirms that combining RNA interference with Isaria cateniannulata treatment exerts a significant synergistic effect. These findings offer new insights and a theoretical basis for developing environmentally friendly strategies for controlling Tetranychus urticae. Full article

Copper sulfate (CuSO₄) is one of the most widely used chemotherapeutic agents in aquaculture and aquatic veterinary medicine because of its broad-spectrum antiparasitic, antifungal, and antimicrobial activities. However, repeated exposure may induce oxidative stress and impair hematological and immune functions, thereby compromising fish health. This study evaluated the effects of pre-exposure and post-exposure dietary ellagic acid (EA) supplementation on CuSO₄-induced hematological, immunological, and oxidative stress alterations in common carp (Cyprinus carpio). A total of 150 fish were randomly allocated to five experimental groups: Control, EA, CuSO₄, pre-exposure EA + CuSO₄, and post-exposure CuSO₄ + EA. Fish were fed a diet supplemented with 100 mg EA kg⁻¹ feed for 14 days either before or after repeated CuSO₄ exposure (1 mg L⁻¹, 30 min day⁻¹ for seven consecutive days). Hematological variables, innate immune responses, and oxidative stress biomarkers were subsequently evaluated. CuSO₄ exposure significantly decreased red blood cell (RBC) count, hemoglobin (Hb), hematocrit (Ht), phagocytic activity (PA), phagocytic index (PI), total plasma protein (TP), immunoglobulin M (IgM), bactericidal activity (BA), lysozyme (LYZ), superoxide dismutase (SOD), catalase (CAT), glutathione peroxidase (GPx), glutathione S-transferase (GST), and reduced glutathione (GSH), while significantly increasing mean corpuscular hemoglobin concentration (MCHC), white blood cell (WBC) count, respiratory burst activity (NBT), myeloperoxidase (MPO), and malondialdehyde (MDA) (p < 0.05). Dietary EA supplementation markedly alleviated these alterations by restoring hematological homeostasis, improving innate immune responses, reducing lipid peroxidation, and reinforcing antioxidant defense systems in the liver, kidney, spleen, and gill. Both pre-exposure and post-exposure EA supplementation were associated with improvements in the evaluated biomarkers under the experimental conditions of the present study. However, because the two supplementation strategies were not evaluated against a time-matched CuSO₄ recovery control group, the present study does not permit a direct comparison of their relative efficacy. These findings demonstrate that dietary EA was associated with improvements in hematological, immunological, and oxidative stress biomarkers following experimental CuSO₄ exposure, potentially through antioxidant and immunomodulatory mechanisms. Therefore, dietary EA may serve as a promising functional feed additive to support antioxidant and immune status during experimental CuSO₄ exposure in common carp. Further studies including pathogen challenge models are required before its use as an adjunct to CuSO₄ treatments can be recommended. Full article

Background/Objective: Cinnamaldehyde (CA) is a naturally occurring bioactive compound derived from the leaves, bark, roots, and flowers of the Chinese medicinal plant Cinnamomum cassia. It exhibits a broad spectrum of pharmacological properties, encompassing antioxidant, antibacterial, anti-diabetic, antifungal, and anticancer activities. Notably, it has shown potential therapeutic benefits in the management of type 2 diabetes mellitus (T2DM) and non-alcoholic fatty liver disease (NAFLD). Ochratoxin A (OTA), a common contaminant found in foods such as cereals, coffee, and raisins, is also present in traditional Chinese medicinal materials, including Astragalus and liquorice. T2DM and NAFLD share intertwined pathophysiological pathways, including insulin resistance, dyslipidaemia, chronic low-grade inflammation and oxidative stress, with insulin resistance serving as the common pathological hub for both conditions. Consequently, they frequently co-occur and exacerbate each other. OTA exerts dual-targeted toxicity to the pancreas and liver, which may synergistically drive the development of the comorbidity of T2DM and NAFLD. These two processes are mutually causal and together constitute the pathological basis of metabolic comorbidity. Methods: Network toxicology employs toxicological data, gene expression, and protein–protein interaction (PPI) networks to predict the targets of toxins, while network pharmacology, based on systems biology principles, reveals how drugs exert regulatory effects through multiple targets and pathways. In this study, we employed an integrated network toxicology and network pharmacology approach to jointly decipher the potential mechanisms by which CA intervenes in OTA-induced comorbid T2DM-NAFLD. First, a network toxicology approach was employed to preliminarily screen for core toxicological targets responsible for OTA’s pathogenicity. Subsequently, network pharmacology was used to identify potential targets of CA-mediated intervention in the disease. Finally, the common overlap among the CA intervention targets, OTA toxicity targets, and disease targets was defined as the final set of potential targets for CA-mediated intervention in OTA-induced T2DM-NAFLD comorbidity. A PPI network was constructed using the STRING database, and topological analysis was performed with Cytoscape. Core targets were selected using the median values of six parameters—betweenness centrality, closeness centrality, degree centrality, eigenvector centrality, LAC (local average connectivity) score, and network centrality—as cut-off thresholds, and the top 10 key genes were further identified using the cytoHubba plugin. Gene Ontology (GO) functional enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were conducted via the DAVID database, and the results were visualized on the CNSknowall platform. Lastly, molecular docking of the core targets was performed using the CB-DOCK2 platform to validate binding affinity. Results: Based on an integrated analysis of network toxicology, network pharmacology, and molecular docking, 10 key targets were systematically identified. These may serve as potential mediators of cinnamaldehyde in the treatment of OTA-induced T2DM-NAFLD comorbidity. Among these, six targets—albumin (ALB), glyceraldehyde-3-phosphate dehydrogenase (GAPDH), interleukin-6 (IL-6), tumor necrosis factor (TNF), actin beta (ACTB), and estrogen receptor 1 (ESR1)—possess crystal structures amenable to molecular docking. KEGG enrichment analysis revealed that CA and OTA jointly participate in key pathological processes such as the cancer pathway, the lipid and atherosclerosis pathway, the advanced glycation end-products–receptor for advanced glycation end-products (AGE-RAGE) signaling pathway, the phosphatidylinositol 3-kinase–protein kinase B (PI3K-Akt) signaling pathway, the TNF signaling pathway, and the interleukin-17 (IL-17) signaling pathway. OTA exacerbates inflammatory responses, impairs insulin signaling, promotes hepatic steatosis, and disrupts systemic metabolic homeostasis, ultimately contributing to T2DM-NAFLD comorbidity. Conversely, cinnamaldehyde counteracts these pathological processes through multiple mechanisms, including antioxidant and anti-inflammatory effects as well as regulation of glucose and lipid metabolism, thereby restoring metabolic homeostasis. Conclusions: This study has preliminarily identified the toxicological targets of OTA and the potential intervention targets of CA, offering new avenues for preventing and intervening in OTA-induced metabolic toxicity. Furthermore, it provides a theoretical basis for CA as a potential multi-target therapeutic agent and presents novel insights worthy of further investigation into the prevention of T2DM-NAFLD comorbidity. Full article

Anthracnose of American ginseng is caused by Colletotrichum panacicola. In this study, Bacillus velezensis B313-6, isolated from the rhizosphere soil of American ginseng, was identified based on morphological, physiological, biochemical, 16S rRNA, and the gyrase subunit A protein (gyrA) regions’ analyses. B. velezensis B313-6 showed strong antagonistic activity against C. panacicola with an inhibition rate of 94.4% in dual culture assay, and exhibited broad-spectrum antifungal activity against eight other plant pathogenic fungi (inhibition rates 70–94%). Using single-factor experiments combined with response surface methodology, the fermentation conditions were optimized, increasing the inhibition rate against C. panacicola from 93.9% to 97.4%. In field trials, the B. velezensis B313-6 fermentation broth at a low dose (33.3 mL/m²) provided a control efficacy of 67.6% after the third spray, comparable to a commercial B. subtilis product used as a positive control. The low-dose treatment also significantly promoted American ginseng growth, increasing plant height, root length, shoot fresh weight and root fresh weight by 9.7%, 11.3%, 10.5% and 15.5%, respectively, compared to the treatment of water. These results indicate that B. velezensis B313-6 has great potential as a biocontrol agent against the anthracnose of Panax quinquefolius and also promotes the growth of American ginseng. Full article

Background: Saffron corm rot causes significant yield losses worldwide. Although synthetic pesticides are commonly used for management, their overuse can lead to increased fungal resistance and pose a risk to public health. Numerous plants possessing antifungal properties hold significant potential for development as biocontrol agents against saffron corm rot. Result: In this study, the efficacy of biocontrol agents derived from natural plants was evaluated for managing saffron corm rot. Aqueous and 70% ethanol extracts from 15 plants were investigated for antifungal activity and virulence suppression against three saffron pathogens: Fusarium oxysporum, Penicillium citrinum, and Aspergillus brasiliensis. Antifungal activity experiments indicated that clove ethanol extract at a concentration of 20 mg/mL exhibited the highest inhibition rate, with values of 93.27 ± 0.0% for Fusarium oxysporum, 86.47 ± 5.55% for Penicillium citrinum, and 68.65 ± 2.40% for Aspergillus brasiliensis. Compared with the model group, clove ethanol extract significantly reduced corm rot and normalized the metabolism of infected corms. On day 30, compared with the model group (34.3 ± 3.7%), the rot rate of clove-treated corms was reduced to 17.2 ± 1.4%, and on day 60, it was reduced to 27.5 ± 1.5% (versus 52.9 ± 3.3% in the model group). Compared with the model group, the levels of soluble sugar, starch, α-amylase, soluble protein, and superoxide dismutase in clove-treated infected corms approached those observed in the control group. Field trials confirmed that clove ethanol extract effectively improved plant growth and reduced the disease severity index (37.00 ± 3.51) in infected corms. Conclusion: Clove ethanol extract is a promising candidate to replace or reduce the use of synthetic pesticides. It provides a theoretical and practical basis for the biocontrol of saffron corm rot. Full article

Background: The increasing prevalence of antifungal resistance among Candida albicans isolates necessitates the exploration of alternative antifungal strategies and novel molecular targets. Plant-derived bioactive compounds represent a promising source of antifungal agents; however, their chemical composition and mechanisms of action remain insufficiently characterized. Methods: Ethanolic extracts of Azadirachta indica leaves and Ficus benghalensis aerial roots were subjected to qualitative phytochemical screening, gas chromatography–mass spectrometry (GC–MS), and Fourier transform infrared (FTIR) analysis to characterize their bioactive constituents. Molecular docking studies were performed to evaluate the interaction of selected phytochemicals with C. albicans N-myristoyltransferase (PDB ID: 1IYK), a validated antifungal drug target. Results: Phytochemical screening revealed the presence of alkaloids, carbohydrates, and phenolic compounds in both extracts, while saponins were detected only in A. indica. GC–MS analysis demonstrated greater chemical diversity in A. indica, including fatty acids and phenolic derivatives, compared with F. benghalensis, which was dominated by terpenoids and long-chain hydrocarbons. FTIR analysis confirmed functional groups relevant to protein–ligand interactions. Molecular docking showed favorable binding interactions between several A. indica–derived compounds and N-myristoyltransferase, whereas compounds from F. benghalensis did not exhibit detectable binding under the conditions tested. Conclusions: The integrated phytochemical and in silico analyses provide insight into the antifungal potential of A. indica, suggesting possible interactions between identified phytochemicals and the selected drug target protein. This study highlights the value of combining chemical characterization with target-based computational screening in the rational exploration of plant-derived antifungal agents. Full article

Adhesive technologies have expanded rapidly and are now widely employed across diverse industrial sectors. However, conventional wood adhesives emit substantial amounts of formaldehyde and rely on fossil-derived feedstocks, posing risks to human health and the environment. Developing sustainable, multi-functional bio-based adhesives has therefore become increasingly important. As a renewable, environmentally friendly, bio-based material, soy protein shows strong potential to replace formaldehyde-based adhesives in plywood. This review summarizes the molecular structure, bonding mechanisms, and recent advances in functional soy protein adhesives. Topics include bonding strength, water resistance, anti-mold and antibacterial performance, flame retardancy, and electromagnetic shielding. The review discusses theoretical foundations and application prospects for green adhesives and outlines opportunities to design and fabricate high-value, multi-functional bio-based composites. Full article

Alternaria sp. is a major pathogen causing postharvest storage decay of European plum. This study evaluated the antifungal activity of low-temperature plasma (LTP) against Alternaria sp. and elucidated its mechanism. With increasing LTP exposure, both mycelial growth and spore germination of Alternaria sp. were progressively inhibited; at 70 kV for 40 s, inhibition reached 100% and 99.32 ± 0.59%, respectively. Ultrastructural observations revealed abnormal spore morphology (swelling and shrinkage). Fluorescence microscopy showed compromised membrane integrity and increased permeability. The activities of catalase (CAT), superoxide dismutase (SOD) and peroxidase (POD) decreased by 86.08%, 82.86% and 75.47%, respectively, compared with the 0 s control group. Therefore, the accumulation of H₂O₂ and O₂⁻ in cells destroys the redox homeostasis, further damages the membrane structure and function, and leads to the time-dependent increase in nucleic acid leakage, soluble protein leakage and malondialdehyde (MDA) accumulation. Collectively, LTP exhibits strong antifungal activity against Alternaria sp. and shows promise for controlling postharvest diseases of plum fruit. Full article

Adenium obesum (Forssk.) Roem. & Schult (desert rose) is one of the most popular ornamental species cultivated in residential gardens and as a potted plant for balconies and verandas in Brazil. However, Neocosmospora keratoplastica has recently been identified as one of the causal agents of rot disease in this species. Therefore, this study evaluated the antifungal potential of Ocimum tenuiflorum L. essential oil (EO) as a preventive and curative treatment against this pathogen, while assessing its phytotoxicity and selectivity toward beneficial fungi. The EO was obtained by hydrodistillation and chemically characterized. In vitro mycelial growth inhibition assays, in vivo evaluations on A. obesum seedlings, and selectivity tests against Trichoderma asperellum were performed. In addition, in silico molecular docking analyses were conducted to investigate the interaction of the major EO constituents with fungal target proteins. Eugenol (47.04%) and 1,8-cineole (29.47%) were identified as the predominant compounds in the EO. Mycelial growth inhibition reached a maximum of 59% at 100 μL mL⁻¹, but strong phytotoxicity was evident; while a concentration of 50 μL mL⁻¹ yielded an 18% inhibition rate representing an approximately three-fold greater effect than that of thiophanate methyl (7.68%) at the recommended dose, with a slight phytotoxicity. The lowest Area Under the Disease Progress Curve (AUDPC) was recorded when the EO was applied preventively, and intermediate concentrations were selective toward T. asperellum. Molecular docking analyses indicated that eugenol and 1,8-cineole exhibited greater affinity for CYP51A than for α/β-tubulin, whereas dehydroaromadendrane and α-copaene showed the strongest interactions with these target proteins. Overall, O. tenuiflorum EO exhibits promising potential as a preventive treatment against N. keratoplastica in desert rose, while preserving beneficial fungi at moderate concentrations. Full article

The dramatic rise in global aquaculture has brought renewed focus on filamentous fungi impacting fish health and aquafeeds. The fungal genus Aspergillus has a Janus-like role in aquaculture. On the pathogenic side, opportunistic pathogens like A. flavus, A. niger and A. fumigatus cause outbreaks of aspergillosis, with granulomatous lesions and significant mortality, especially in fish with impaired immunity and/or poor environmental conditions. Toxigenic strains of A. flavus and A. parasiticus also contaminate aquafeeds with aflatoxins, some of the most toxic natural hepatotoxins and carcinogens, which have been shown to affect growth, immunity and aflatoxin residues in edible fish fillets. On the positive side, non-toxigenic strains of A. niger, A. oryzae and A. awamori are increasingly used as fungal probiotics, solid-state fermenters to upgrade plant protein feed supplements, and as sources of industrially useful hydrolytic enzymes, secondary metabolites and antifungal compounds. Synthesizing evidence from over 90 peer-reviewed studies, this narrative review elucidates how species, strain, and rearing context jointly determine whether Aspergillus behaves as a pathogen or as a functional additive. We highlight knowledge gaps, offer an interpretative model and suggest practical strategies to limit risks and leverage the biotechnological uses of Aspergillus for sustainable aquaculture. The novelty of this review lies in integrating, within a single finfish-focused framework, the three usually separate faces of Aspergillus—pathogen, aflatoxin producer, and functional feed additive—and in translating this dual nature into practical, strain-level guidance for aquaculture. Full article

Fusarium head blight (FHB) caused by Fusarium graminearum leads to huge yield losses and mycotoxin contamination in wheat globally. Paenibacillus polymyxa with strong antagonistic activity was preliminarily identified. To clarify the key antifungal component, an extracellular protein was purified via ammonium sulfate precipitation, DEAE-52 anion-exchange and Sephadex G-75 gel filtration chromatography. SDS-PAGE showed a single band at 76 kDa. liquid chromatography–tandem mass spectrometry (LC-MS/MS) analysis confirmed this protein belongs to glycosyl hydrolase family with 86% sequence coverage. Biochemical characterization showed that the crude protein was stable at 40–90 °C and pH 3.0–9.0, sensitive to proteinase K, trypsin and neutral protease. The purified 76 kDa protein exhibited antifungal activity against F. graminearum. The gene encoding this protein was cloned and expressed in Escherichia coli. The renatured recombinant protein p76kd showed comparable antifungal activity to the native protein. This study purified and characterized a 76 kDa protein annotated as a glycosyl hydrolase via LC-MS/MS peptide matching; its antifungal function is presumed to originate from the conserved glycosyl hydrolase domain according to existing homologous research, which is distinct from previously reported lipopeptides or uncharacterized complexes. This protein provides a promising candidate for the biocontrol of FHB and related fungal diseases in cereal crops. Full article

Damping-off disease caused by Rhizoctonia solani is a devastating soilborne disease that poses a serious threat to sustainable ginseng (Panax ginseng) production. In an effort to develop environmentally friendly control alternatives, we investigated the volatile constituents of Asarum heterotropoides essential oil using GC-MS in 2023 and identified methyleugenol as the predominant bioactive component, accounting for 21.32% of the total volatile fraction. Mycelial growth rate assays demonstrated that methyleugenol exerted pronounced antifungal activity against R. solani, with EC₅₀ and EC₉₀ values of 60 mg/L and 800 mg/L, respectively. Treatment at 0.1 mg/mL resulted in 51% growth inhibition after 4 days of incubation. To elucidate the underlying mechanisms of action, R. solani mycelia exposed to 0.1 mg/mL methyleugenol were harvested at 4 and 6 days post-treatment for integrated transcriptomic and untargeted metabolomic profiling. Transcriptome analysis revealed 1444 and 1157 significantly downregulated genes at 4 and 6 days, respectively, with 836 genes consistently repressed at both time points. GO and KEGG enrichment analyses indicated that these persistently suppressed genes were predominantly associated with protein processing in the endoplasmic reticulum, protein export, tyrosine metabolism, and peroxisome biogenesis. Metabolomic profiling identified 95 differentially accumulated metabolites that were commonly reduced across both time points, with KEGG pathway enrichment highlighting significant suppression of starch and sucrose metabolism and galactose metabolism pathways central to carbon source utilization. Integrative transcriptome–metabolome correlation analysis further uncovered three key transcription factors (gene-RDB_LOCUS74145, gene-RDB_LOCUS26344, and gene-RDB_LOCUS52181) implicated in the regulation of carbohydrate metabolism and tricarboxylic acid cycle-related metabolite production. Collectively, our findings indicate that methyleugenol suppresses R. solani growth through a multi-target mechanism involving impairment of carbon source metabolism, disruption of protein processing and secretion, and attenuation of cellular energy supply. These results provide a mechanistic foundation for the development of botanical fungicide-based strategies for the green management of ginseng damping-off disease. Full article

Protein phosphorylation is a central post-translational modification. In pathogenic fungi, it dynamically governs morphogenesis, stress adaptation, and antifungal drug resistance. Using high-resolution mass spectrometry-based phosphoproteomics, researchers have systematically mapped phosphorylation dynamics in WHO-priority pathogens—Candida albicans, Aspergillus fumigatus, Cryptococcus neoformans, and the multidrug-resistant Candidozyma auris (formerly Candida auris). These studies reveal that thousands of phosphorylation events are coordinately reprogrammed in response to antifungal drug exposure, host-derived oxidative stress, and temperature shifts. Integration of available datasets suggests a “conserved-core/divergent-output” organization. Shared kinase hubs like cAMP-PKA, HOG-MAPK and calcineurin are broadly conserved across species. Downstream substrate networks, however, have diverged, producing distinct virulence outputs in each pathogen. Notably, C. auris remains completely uncharacterized at the phosphoproteomic level. This review provides a comprehensive synthesis of the phosphoproteomic landscape across these pathogens, and discusses how phosphoproteomic data are guiding the rational prioritization of kinases and phosphatases as next-generation antifungal drug targets—with direct implications for clinical surveillance and public health. Full article

This review examines recent quantum chemical methodologies applied to investigating antibiotic structure and mechanisms of action. The discussion is organised into three sections: (1) enzymatic hydrolysis of the β-lactam ring, (2) interactions of antibiotics with ribosomal subunits and enzyme active sites, and (3) complex formation with metal ions. Each section evaluates how quantum chemical approaches, particularly density functional theory (DFT) and hybrid QM/MM techniques, model molecular processes relevant to antibiotic function, including transition states, electron density analyses, and metal coordination effects on antibacterial activity. Selected studies demonstrate the utility of these methodologies in interpreting experimental data and predicting physicochemical and biological properties of novel compounds. Distinct from previous literature, this review provides a comparative and up-to-date synthesis of quantum chemical methods related to enzymatic mechanisms and metal-based antibiotic systems, emphasising experimental validation strategies and practical guidelines for method selection in antibiotic research. It also identifies areas where quantum chemical modelling can integrate with experimental pharmacology and structural biology to support the rational design of next-generation antimicrobial agents. The review concludes by advocating an interdisciplinary framework combining quantum chemistry, biochemistry, and pharmacology to address antibiotic resistance. The review focuses primarily on antibiotics targeting bacterial cell wall and protein synthesis, particularly β-lactam antibiotics, ribosome-targeting agents, and their interactions with metal ions. Computational methods discussed are mainly limited to DFT, ab initio, and hybrid QM/MM approaches. It does not cover membrane-disrupting antibiotics, antiviral or antifungal agents, machine learning-based prediction methods, or purely molecular dynamics approaches outside a quantum mechanical context. Full article