Antimicrobial Activity Studies Research Articles

3D QASR, Antimicrobial Activity and Molecular Docking Studies of C-14 Chiral Matrine Derivatives as Potential Antibiotics.

Antibiotic resistance is recognized as one of the top ten global public health threats, posing a significant challenge to human health. The stereochemistry of chiral molecules, alongside their specific interactions with biological targets, provides essential insights for the development of novel antibacterial agents, This study investigated the antibacterial activity of 32 previously synthesized 14-position chiral matrine derivatives. Among these derivatives, compound Q4 exhibited the strongest activity against Propionibacterium acnes, with a minimum inhibitory concentration (MIC) of 0.007 mg/mL, surpassing that of the positive control (MIC = 0.016 mg/mL). Additionally, compounds Q20 and Q2 demonstrated antibacterial activities comparable to the positive controls. The results indicated that R-configured compounds exhibited significantly greater antibacterial potency than their S-configured counterparts. A systematic analysis using 3D-QSAR modeling elucidated the relationship between molecular structure and antibacterial activity, emphasizing the predominance of steric fields over electrostatic fields, in alignment with experimental observations. Furthermore, molecular docking confirmed the binding interactions between compound Q4 and the target protein. In conclusion, C-14 chiral matrine derivatives exhibit considerable potential as effective antibacterial agents, meriting further exploration in the search for new treatments to combat antibiotic-resistant infections.

Curcumin-Loaded Lipid Nanoparticles: A Promising Antimicrobial Strategy Against Enterococcus faecalis in Endodontic Infections

Background/Objectives: This study aims to evaluate the efficacy of curcumin (CUR), a natural polyphenol with potent antimicrobial and anti-inflammatory properties, when formulated as solid lipid nanoparticles (CUR-loaded SLN) against Enterococcus faecalis. Methods: Solid lipid nanoparticles (SLNs) were prepared as a carrier for CUR, which significantly improved its solubility. SLNs made with cetyl palmitate and Tween 80 were obtained via the hot ultrasonication method. The physicochemical properties of CUR-loaded SLNs were evaluated, including their size, stability, and release profile. Antimicrobial testing was conducted against both sessile and planktonic E. faecalis populations. Cytotoxicity was assessed on human gingival fibroblasts. Results: The CUR-loaded SLNs exhibited about 200 nm and a −25 mV surface potential, and the encapsulation of CUR did not affect the physicochemical properties of SLNs. CURs were released from SLNs in a controlled and sustained manner over 100 h. The nanoparticles remained stable for at least two months when stored at 4 °C or 25 °C, making them suitable for clinical use. Antioxidant activity was confirmed through DPPH and ABTS assays. Free CUR significantly reduced the planktonic E. faecalis CFU counts by approximately 65% after 24 h of exposure. However, this inhibitory effect diminished with longer exposure times (48 and 72 h). Antimicrobial activity studies of CUR-loaded SLNs showed dose- and time-dependent effects, in the 2.5–10 µg/mL range, against both sessile and planktonic E. faecalis populations, over 24 to 72 h. The CUR-loaded SLNs showed good cytocompatibility with human fibroblasts up to 2.5 μg/mL, suggesting low toxicity. Conclusions: CUR-loaded SLNs demonstrate significant antimicrobial activity against E. faecalis, along with good cytocompatibility, indicating their potential as an effective adjunct therapy in endodontic treatments.

Synthesis, in silico and antimicrobial activity study of substituted aromatic imines and their corresponding amines

Synthesis, in silico and antimicrobial activity study of substituted aromatic imines and their corresponding amines

Green Synthesis, Characterization, and Applications of Aluminum Oxide Nanoparticles Using Aqueous Extract of Clove

In this work, γ-Al2O3NPs were successfully biosynthesized, mediated aluminum nitrate nona hydrate Al(NO3)3.9H2O, sodium hydroxide, and aqueous clove extract in alkali media. The γ-Al2O3NPs were characterized by different techniques like Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), energy–dispersive x-ray spectroscopy, transmission electron microscope (TEM), Energy-dispersive X-ray spectroscopy (EDX), and atomic force microscopy (AFM). The final results indicated the γ-Al2O3NPs nanoparticle size, bonds nature, element phase, crystallinity, morphology, surface image, particle analysis – threshold detection, and the topography parameter. The identified of γ-Al2O3 bands were detected by the FT-IR spectroscopy. The UV-visible spectrum of γ -Al2O3NPs exhibited an absorption band and (energy gap, Eg = 4.91 eV). It was found that the size range of nanoparticles was (28-37) nm and cubic with agglomerated particles. Antimicrobial activity study showed an excellent inhibition activity of γ-Al2O3NPs against Escherichia coli negative (G-), staphylococcus aureus, positive (G+), and Candida albicans fungal. The effectiveness of the adsorption experiment was proven on binary metal ions, such as cobalt, nickel, and copper, by removing them from water using a nanostructured active surface of γ-Al2O3NPs. The efficiencies removal of Co+2, Ni+2, and Cu+2 ions were 93.22%, 87.49%, and 93.17% respectively.

Ecofriendly Synthesis of Nickel Oxide Nanoparticles From Fissidens Species and Its Biological Applications.

The present study was performed to synthesize eco-friendly nickel oxide nanoparticles (NiONPs) from the aqueous extract of Fissidens species (FS) and explore its biological activities. Phytochemicals, namely, alkaloids, flavonoids, sterols, tannins, proteins, carbohydrates and phenols, were present in the aqueous extract of Fissidens sp. The UV-Vis and FT-IR analyses of FS-NiONPs revealed a prominent peak at 392 nm, along with functional groups that facilitate the formation of FS-NiONPs. XRD spectrum confirmed the crystalline nature and SEM with EDX depicted the irregular, aggregated clusters and purity of FS-NiONPs. The photocatalytic activity against RB94 was achieved within 20 min with maximum decolorization efficiency (93%). The experimental data of adsorption studies fitted well with Langmuir isotherm, showcasing the monolayer adsorption of RB94 through chemisorption process. The thermodynamic study revealed that the dye removal was spontaneous, feasible and endothermic in nature. The results of antimicrobial activity and phytotoxicity study revealed the potentiality of FS-NiONPs in clinical and agricultural applications. Hence, this study emphasizes the eco-friendly synthesis of FS-NiONPs and highlights its decolorization potential, antimicrobial activity and growth promoting properties.

Implementation of Silver Nanoparticles Green Synthesized with Leaf Extract of Coccinia grandis as Antimicrobial Agents Against Head and Neck Infection MDR Pathogens.

Head and neck infections (HNI) associated with multidrug resistance (MDR) offer several health issues on a global scale due to inaccurate diagnosis. This study aimed to identify the bacteria and Candidal isolates and implement the silver nanoparticles green synthesized with leaf extract of Coccinia grandis (Cg-AgNPs) as a therapeutic approach against HNI pathogens. The Cg-AgNPs were characterized by the UV-visible spectrophotometer, FT-IR analysis, Zeta particle size, Zeta potential, and field emission scanning electron microscope (FESEM) analysis to validate the synthesis of nanoparticles. Additionally, the antimicrobial activity of Cg-AgNPs was presented by the zone of inhibition (ZOI), minimum inhibitory concentration (MIC), minimum bactericidal/fungicidal concentration (MBC/MFC), and antibiofilm assay. Moreover, the cell wall rupture assay was visualized on SEM for the morphological study of antimicrobial activities, and the in-vivo toxicity was performed in a swiss mice model to evaluate the impact of Cg-AgNPs on various biological parameters. Different bacterial strains (Staphylococcus aureus, Acinetobacter baumannii, Klebsiella pneumoniae, and Pseudomonas aeruginosa) and Candida sp. (Candida albicans, Candida tropicalis, Candida orthopsilosis, and Candida glabrata) were identified. The MIC, MBC, and antibiofilm potential of Cg-AgNPs were found to be highest against A. baumannii: 1.25 μg/ml, 5 μg/ml, and 85.01±5.19% respectively. However, C. albicans and C. orthopsilosis revealed 23 mm and 21 mm of ZOI. Subsequently, the micromorphology of the cell wall rupture assay confirmed the efficacy of Cg-AgNPs, and no significant alterations were seen in biochemical and hematological parameters on the swiss mice model in both acute and subacute toxicity studies. The green synthesized Cg-AgNPs have multifunctional activities like antibacterial, anticandidal, and antibiofilm activity with no toxicity and can be introduced against the HNI pathogens.

Synthesis, Spectral Characterization, Antimicrobial Activity, DFT Calculations, Molecular Docking and ADME Studies of Novel Schiff Base Co(II), Ni(II), Cu(II) and Zn(II) Complexes Derived from 4-nitro-ortho-phenylenediamine.

A condensation reaction was carried out between 4-nitro-ortho-phenylenediamine and 5-bromosalicyaldehyde to synthesize a novel Schiff base ligand 2,2'-[(1E,1'E)-(4-nitro-1,2-phenylene) bis (azaneylylidene) bis (methaneylylidene)] bis (4-bromophenol) [NB] in the current investigation. This was followed by the synthesis of metallic complexes comprising the Co(II), Ni(II), Cu(II) and Zn(II) transition metal ions. A hexadentate environment encircling metal complexes was corroborated by the results of varied spectroscopic methods that were employed to unravel the structure of the ligand and metal complexes. The Tauc's plot and Urbach energy were utilized for quantifying the optical energy band gap to provide insight into optical characteristics. The Coats-Redfern method of thermal analysis was implemented to do the kinetic and thermodynamic calculations. Furthermore, DFT studies were performed to predict geometrical structures and the stability of the compounds. Thorough investigation to evaluate their biological efficacies, docking studies was executed against COVID-19 main protease (PDB-7VAH), Dengue virus NS2B/NS3 protease (PDB-2FOM) and Mycobacterium Tuberculosis (PDB-5AF3). Apart from this, in silico ADMET studies were also accomplished for elucidation of drug likeness characteristics and the results attained disclose the significant proficiency of synthesized compounds. Besides this, antimicrobial studies were assessed with different microbial strains and result validates cobalt and zinc complexes as most potent against the selected bacterial and fungal strains.

New Conjugates of Vancomycin with Cell-Penetrating Peptides-Synthesis, Antimicrobial Activity, Cytotoxicity, and BBB Permeability Studies.

Vancomycin (Van) is a glycopeptide antibiotic commonly used as a last resort for treating life-threatening infections caused by multidrug-resistant bacterial strains, such as Staphylococcus aureus and Enterococcus spp. However, its effectiveness is currently limited due to the rapidly increasing number of drug-resistant clinical strains and its inherent cytotoxicity and poor penetration into cells and specific regions of the body, such as the brain. One of the most promising strategies to enhance its efficacy appears to be the covalent attachment of cell-penetrating peptides (CPPs) to the Van structure. In this study, a series of vancomycin conjugates with CPPs-such as TP10, Tat (47-57), PTD4, and Arg9-were designed and synthesized. These conjugates were tested for antimicrobial activity against four reference strains (Staphylococcus aureus, Enterococcus faecalis, Escherichia coli, and Pseudomonas aeruginosa) and two clinical drug-resistant strains: methicillin-resistant S. aureus and vancomycin-resistant E. faecium. In addition, cytotoxicity tests (using a human fibroblast cell line) and blood-brain barrier (BBB) permeability tests (using a parallel artificial membrane permeability assay-PAMPA-BBB assay) were conducted for selected compounds. Our research demonstrated that conjugation of Van with CPPs, particularly with Tat (47-57), Arg9, or TP10, significantly enhances its antimicrobial activity against Gram-positive bacteria such as S. aureus and Enterococcus spp., reduces its cytotoxicity, and improves its access to brain tissues. We conclude that these findings provide a strong foundation for the design of novel antimicrobial agents effective in treating infections caused by drug-resistant staphylococcal and enterococcal strains, while also being capable of crossing the BBB.

Magnesium-Doped Hydroxyapatite Nanofibers for Medicine Applications: Characterization, Antimicrobial Activity, and Cytotoxicity Study.

Magnesium-doped hydroxyapatite (HAp-Mg) nanofibers show promise for medical applications due to their structural similarity to bone minerals and enhanced biological properties, such as improved biocompatibility and antimicrobial activity. This study synthesized HAp-Mg nanofibers using a microwave-assisted hydrothermal method (MAHM) to evaluate their cytotoxicity, biocompatibility, and antimicrobial efficacy compared to commercial hydroxyapatite (HAp). Characterization through X-ray diffraction (XRD), scanning electron microscopy (SEM), Transmission Electron Microscopy (TEM), energy-dispersive X-ray spectroscopy (EDS), and Fourier transform infrared spectroscopy (FTIR) confirmed the successful incorporation of magnesium, producing high-purity, crystalline nanofibers with hexagonal morphology. Rietveld refinement showed slight lattice parameter shortening, indicating Mg2+ ion integration. Cell viability assays (MTT and AlamarBlue) revealed a significant increase in fibroblast proliferation with 2% and 5% HAp-Mg concentrations compared to controls (p < 0.05), demonstrating non-cytotoxicity and enhanced biocompatibility. Antimicrobial tests (disk diffusion method, 100 µg/mL) showed that HAp-Mg had strong antibacterial effects against Gram-positive and Gram-negative bacteria and moderate antifungal activity against Candida albicans. In contrast, commercial HAp showed no antimicrobial effects. These results suggest HAp-Mg nanofibers have significant advantages as biomaterials for medical applications, particularly in preventing implant-related infections and supporting further clinical development.

New class of Thienopyridines: Design, synthesis, antimicrobial activity and molecular docking study

Thienopyridines one of the most important classes in organic chemistry due to their outstanding medicinal and environmental applications. In this study, we report the synthesis of a series of novel thienopyridine derivatives bearing different aryl substituents on the fused thiophene moiety to showcase their inhibition behavior on different strains of bacteria and Fungai which can further be evidenced by molecular docking. The 4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (3) was used as a starting material for the synthesis of the target compounds (4-15). The condensation of compound 3 with thiophene-2-carbaldehyde led to formation of thienylpyridine product 4, which subsequently reacted with ethyl chloroacetate or chloroacetaldehyde to furnish the thienopyridine derivatives (6,7). Moreover, the alkylation of compound 3 with various bromoalkyl ketones followed by Thorpe-Zeigler cyclization furnished the corresponding product (8-15). The structures of all synthesized compounds were confirmed using standard NMR spectroscopic technique which showed excellent agreement with the claimed structures. To assess their potential as therapeutic agents, we performed in vitro biological assays to evaluate their activity against selected bacterial strains and different fungal strains. Several of the studied derivatives exhibited significant antimicrobial activity, with compounds 9 and 13 emerging as the most potent which demonstrate the effect of halogen atoms F and Cl on the antimicrobial activity. To gain insight into the molecular interactions underlying the observed bioactivity, molecular docking studies were conducted against key biological targets. The docking results revealed favorable binding interactions, supporting the experimental findings, and suggesting a possible mechanism of action. These findings suggest that the new thienopyridine derivatives could serve as promising leads for the development of novel antimicrobial agents.

Antimicrobial Activity of Diffusible Substances Produced by Lactococcus lactis Against Bacillus cereus in a Non-Contact Co-Culture Model

The symptoms of foodborne illness caused by Bacillus cereus often go unreported, complicating the effectiveness of conventional chemical and physical methods used to inhibit its growth in food production. This challenge, combined with the increasing use of lactic acid bacteria (LAB) in the food industry and consumer preference for minimally processed products, prompted this study. The antibacterial activity of diffusible substances produced by Lactococcus lactis ATCC 11454 against Bacillus cereus NC11143 and Escherichia coli K-12 MG1655 was investigated using a non-contact co-culture model utilising deMann Rogosa and Sharpe broth, with glucose as a carbon source. This study employed plate counting and flow cytometry to assess the impact of these substances on bacterial growth and to analyse their composition and antimicrobial efficacy. The co-culture of Lactococcus lactis ATCC 11454 resulted in the production of a stable antimicrobial peptide, which was heat resistant and acid tolerant. Purification was achieved via ammonium sulphate precipitation and preparative HPLC, yielding a peptide with a molecular mass of 3.3 kDa, with daughter ion fractions similar to nisin A. Antimicrobial activity studies demonstrated that the diffusible substances effectively inhibited B. cereus growth over a period of eight days and exhibited bactericidal activity, killing 99% of the B. cereus cells. Additionally, these substances also inhibited Escherichia coli K-12 MG1655 grown under similar conditions. Comparative analysis revealed that in the co-culture assay, L. lactis produced a 50% higher yield of the antimicrobial peptides compared to pure cultures. Similarly, the specific growth rate of L. lactis was four times higher. With respect to protein purification and concentration, ammonium sulphate precipitation coupled with solid phase extraction was most effective in the purification and concentration of the diffusible substances. The findings provide a basis for utilising bacteriocin-producing strains as a preservation method, offering an alternative to traditional chemical and physical control approaches especially for the food industry.

Phytochemical evaluation via GC-MS and LC-MS/MS: a comprehensive study of antidiabetic, antimicrobial, antioxidant, and genotoxic activities of extracts from endemic species Centaurea amanicola Hub.-Mor. and C. antitauri Hayek (Asteraceae)

The study investigated the antidiabetic, antimicrobial, antioxidant, and genotoxic activities of extracts from Centaurea amanicola and C. antitauri (Asteraceae). Methanol extracts were analysed for phenolic and fatty oil contents. Major components of fatty oils were identified, including methyl hexadecanoate (48.30%) and heptacosane (22.13%) in C. antitauri, and methyl hexadecanoate (16.29%) and methyl linoleate (13.55%) in C. amanicola. The highest α-amylase inhibition was observed in hexane extracts of both species with 55.53% and 41.57% inhibition values, respectively. Antioxidant activity, measured by ABTS•+ and DPPH• scavenging, varied among extracts, with notable efficacy in C. antitauri dichloromethane extract and C. amanicola ethyl acetate extract. The dichloromethane extract of C. antitauri demonstrated effectiveness against Candida albicans with MIC= 156.25 µg/mL. Importantly, all extracts were found to be genotoxicity-safe. Overall, the findings highlight the potential of these extracts for various medicinal applications, particularly in managing diabetes and combating microbial infections.

Lactoperoxidase Inhibition of Celecoxib Derivatives Containing the Pyrazole Linked-Sulfonamide Moiety: Antioxidant Capacity, Antimicrobial Activity, and Molecular Docking Studies.

Celecoxib derivatives that contain the pyrazole-linked sulfonamide moiety were synthesized, and the in vitro inhibitory impacts of the aforesaid compounds against the lactoperoxidase (LPO) enzyme were researched. To this end, LPO was purified using the affinity chromatography technique with a yield of 12.63% (319.23-fold). The results showed that the aromatic pyrazole compound (compound 1) containing 2,3-dimethoxyphenyl functional groups was the most effective LPO inhibitor with a Ki value of 3.2 ± 0.7 nM and noncompetitive inhibition type. The second section of the study tested the previously synthesized compounds to reveal their antioxidant and antimicrobial properties. The above-mentioned compound also displayed high activity levels compared to standard antibiotics and antifungals, while all other compounds also showed antibacterial activity. In the three antioxidant methods we used, the compound with 2,5-dimethoxy phenyl groups obtained from the reaction of the aromatic pyrazole compound with propionic anhydride in the presence of NEt3 displayed the highest activity. Furthermore, molecular docking and molecular mechanics studies were conducted to complement and validate the experimental findings. The results obtained from these computational analyses are highly consistent with the experimental data.

Azelaic acid-based lyotropic liquid crystals gel for acne vulgaris: Formulation optimization, antimicrobial activity and dermatopharmacokinetic study

The proposed study aimed to develop a topical gel containing azelaic acid (AZA)-based lyotropic liquid crystals (LLCs) for the treatment of acne vulgaris. AZA-based LLCs were optimized by varying Poloxamer-407 and polyvinyl alcohol concentration using a central composite design, which showed that both independent variables had a significant effect on the formulation. The highest desirable trial of AZA-based LLCs (Batch-7) containing 300 mg poloxamer-407 and 100 mg polyvinyl alcohol depicted the particle size, zeta potential, and entrapment efficiency of 184.2 nm, −16.1 mV, and 79.96 %, respectively. TEM images confirmed the globular vesicles of LLCs, and ATR-FTIR and DSC results confirmed the compatibility of formulation excipients. In vitro, the release of AZA, AZA-based LLCs, AZA-based LLC gel, and marketed gel showed a release of 23.29, 95.24, 91.07 and 59.88 %, respectively, after 24 h in phosphate buffer pH 6.8. Ex vivo release of AZA-based LLC gel displayed an 86.56 % release after 24 h. The antimicrobial activity of AZA-based LLC gel exhibited a comparable efficacy with marketed gel against Cutibacterium acnes, Staphylococcus epidermis and Staphylococcus aureus. The acute dermal irritation study indicated excellent safety and skin compatibility of AZA-based LLC gel without any erythema and edema. The dermatopharmacokinetic study displayed an enhanced drug retention for AZA-based LLC gel (146.121 ± 21.13 µg/cm2) than marketed gel (58.58 ± 15.95 µg/cm2) in the dermal layer, which would improve its therapeutic effect. These outcomes proved that AZA-based LLC gel has the potential to enhance skin penetration and retention for effective management of acne vulgaris.

Synthesis, spectroscopic characterization, antimicrobial activity, and computational studies of five and/or six heterocyclic nitrogen rings linked to thienopyrazole moiety

A new series of thienopyrazoles linked to five and/or six heterocyclic nitrogen rings such as pyrazole, triazole-3-thione, oxadiazole, thiazole-2-thione and/or pyrimidone moieties was synthesized starting from 5-amino-1,3-diphenyl-1H-thieno[3,2-c]pyrazole-6-carboxylic acid hydrazide as a key precursor. For the synthesis of new thienopyrazoles 2–13, the carboxylic acid hydrazide derivative 1 served as a crucial intermediary. These novel heterocyclic structures were confirmed by analytical and spectroscopic methods (m.p., IR, 1H NMR, 13C NMR, and MS). The new compounds 2–13 were evaluated for their antimicrobial activity to identify new drug candidates to combat diseases caused by microbial strains. Against numerous bacterial and fungal strains, certain derivatives of the produced compounds 9 and 11 demonstrated impressive antimicrobial activity. Besides, molecular docking of the newly compounds was conducted against methicillin-resistant Staphylococcus aureus (MRSA) (2 × 3f.pdb). Among the series, compounds 9 and 11 exhibited the best binding affinity towards the target enzyme -10.1 and -10.5 kcal/mol, respectively. The optimized structures and molecular orbitals of the best docked compounds were predicted using DFT (Density Functional Theory) analysis. Our findings represented that both derivatives 9 and 11 could be utilized for development antimicrobial drug candidates.

Study of antimicrobial activity of alkyl dimethylbenzylammonium chloride and didecyl dimethylammonium chloride in disinfectant composition against bee pathogens in vitro

The rise in the prevalence of infectious diseases among honey bees has prompted practitioners, scientists, and veterinarians to seek out novel, efficacious products to prevent and treat contagious bee diseases. In vitro testing of disinfectants enables the determination of the viability of continued use of the products in beekeeping. The objective of this study was to investigate the antimicrobial activity of alkyl dimethylbenzylammonium chloride and didecyl dimethylammonium chloride, constituents of the disinfectant Brovadez-plus, against pathogenic bee bacteria in vitro. Isolated cultures of bee bacteria, which produce dyspeptic diseases in bees, served as research materials. To determine the antimicrobial activity of «Brovadez plus» the disco diffusion method was applied. The bactericidal effect of «Brovadez plus» was registered at the action of 1 % and 1.5% solution of disinfectant against bacteria of Klebsiella pneumoniae species on the 1st day of research at the zone level of growth inhibition 8.2 ± 0.42 mm and 9.4 ± 0.27 mm, respectively. The largest diameter of bacteriostatic effect was registered on the first and third days of the experiment at the concentration of «Brovadez plus» 1.5 % (24.2 ± 0.22 mm). Under the action of this product against bacteria of Klebsiella (Enterobacter) aerogenes species was registered bacteriostatic effect after 24 hours at all tested concentrations at the zone level of growth inhibition of 9.8 ± 0.42 mm (0,05 %) ― 22.2 ± 0.42 mm (1.5%). After 120 hours a gradual bactericidal effect of «Brovadez plus» in contact with these investigated pathogenic enterobacteriaceae was registered. The bacteriostatic activity of «Brovadez plus» on a mixed culture of microorganisms at 24 hours of the experiment at concentrations of 0.5% (18.2 ± 0.42); 1 % (19.2 ± 0.42 mm) and 1.5% (21.6 ± 0.45 mm) was registered. The inhibition of microbial growth in this culture increased with time when cultured in the thermostat at 37.4 °C. The bacteriostatic and bactericidal effects resulting from the complex mechanism of action of «Brovadez plus» at concentrations of 0.05 %, 0.1 %, 0.25 %, 0.5 %, 1 %, 1.5 % on bee enterobacteriosis in the laboratory (in vitro) were investigated

Synthesis, characterization, DFT calculations, antimicrobial activity, molecular docking, and ADMET study of new pyrazole-carboxamide derivatives

An efficient one-step synthesis of carboxamides from pyrazole acid was achieved using thionyl chloride as an activating agent. Thirteen new pyrazole carboxamide derivatives were synthesized and characterized through spectroscopic and spectrometric techniques. These compounds were evaluated for antifungal activity against Candida albicans, Aspergillus brasiliensis, and Saccharomyces cerevisiae. Notably, compounds R5, R11, and R13 showed significant antifungal efficacy, while none exhibited antibacterial activity against Escherichia coli. To further our understanding, a computational DFT analysis revealed crucial information about the structure, electronic proprieties, and reactivity of these materials. The experimental results were supported by molecular docking analysis, reinforcing the validity of the results. Extending our exploration, an analysis of the pharmacokinetic properties and toxicity by ADMET profiling confirmed the safe use of these newly synthesized compounds, paving the way for promising applications in the medical field.

Synthesis of new multi-functionalized Schiff base derivatives based on vanillic acid: Antimicrobial activity, photophysical, DFT calculations and in-silico study

The paper reports the synthesis of novel multi-functional Schiff base derivatives (S1-S7) via Steglich esterification, thoroughly characterized by standard spectroscopic methods (1H NMR, 13C NMR, FT-IR and Mass spectrometry) and elemental analysis technique. Density Functional Theory calculations (including FMOs’, MEP, IR and UV–Visible), photophysical, molecular docking simulations, and in-vitro antimicrobial assays were employed to study the structure and reactivity of synthesized compounds. The study highlights significant antimicrobial activity of certain derivatives, which aligns with computational predictions. UV–Visible study identifies various transitions like π→π*, n→π* occurring in the system aligning with the theoretical absorption spectra. Biological studies reveal that compounds S1, S2 and S5 exhibit significant potency for antimicrobial investigation correlating with the computational study. Further, the calculated HOMO-LUMO band gap for S1-S7 molecules (3.29 eV) suggest their insulating nature. Notably, MEP study shows negative electrostatic potential near nitro group and the positive potential near alkyl groups indicating preferable site for electrophilic and nucleophilic attack, respectively. Moreover, molecular docking was implemented to computationally screen the multi-functionalized Schiff base along with molecular dynamics simulation including MM-PBSA energy calculation in order to discover the reasonable physiological significance ensuring stability of binding interactions of relevant molecules.

Synthesis, Characterization and Antimicrobial activity Study Via some new Schiff bases for Trimethoprim

This search reports the synthesis of some new series of Schiff base compounds for trimetheprim derivatives which known high been known as a medicinal effectiveness. Trimetheprim was condensed with several substituted aldehydes compounds.(4-dimethyl amine benzaldehyde , propanal , salicaldehyde, 2.4 dimethoxy benzaldehyde and 4- methyl benzaldehyde) to obtain Schiff base products(1a-5a) and several substituted ketones compound (4-aminoacetophenone,4-chloroacetophenone, isobutyleketone, acetylacetone and acetophenone) to obtain Schiff base products(6b-10b) in ethanol in the presence of concentrated sulphuric acid as a catalyst to yield the Schiff base. The structure of synthesized compounds has been established on the basis of their Chemical structures of all products were confirmed by spectrophotometric methods such as U.V. visible and FTIR.. All these compounds were evaluated for their antibacterial activity in vitro against Gram + ve bacteria (bacillus) , Gram –ve bacteria (E-Coli).Most Compound under investigation exhibited potent antibacterial activity

The study of antimicrobial activity and molecular dockingsimulation of treated cotton fabric with fire retardancy phosphorous-PMMA/modified MMT nanocomposites

The study of antimicrobial activity and molecular dockingsimulation of treated cotton fabric with fire retardancy phosphorous-PMMA/modified MMT nanocomposites