Bioactivity Tests Research Articles

Bioactive Properties of Phosphate-Modified Silicon Oxycarbide Protective Coatings: Morphology and Functional Evaluation.

This article presents a study on the functional properties and morphology of coatings based on amorphous silicon oxycarbide modified with phosphate ions and comodified with aluminum and boron. The objective of this modification was to enhance the biocompatibility and bioactivity without affecting its protective properties. The comodification was aimed toward stabilization of phosphate in the structure. The coatings were prepared according to the typical procedure for polymer-derived ceramics: synthesized via the sol-gel method, deposited using the dip-coating technique, and subsequently pyrolyzed. Comprehensive analyses of the morphology, surface properties, corrosion resistance, and bioactivity were conducted to assess their functional performance. The coatings exhibited uniform and smooth surfaces, with phase separation observed in the boron-modified SiBPOC series. Surface wettability and free energy measurements demonstrated that SiPOC and SiBPOC coatings possessed moderate hydrophilicity and favorable surface free energy for cell adhesion and bone tissue mineralization. Corrosion resistance tests in Ringer's solution revealed that SiBPOC coatings provided the highest protection against ion leaching, while SiAlPOC showed decreased resistance due to surface cracks. Bioactivity tests indicated calcium phosphate precipitation on the surface of all samples with higher hydroxyapatite formation on SiPOC and SiAlPOC coatings. In vitro tests using MG-63 osteoblast-like cells confirmed the biocompatibility of the coatings, with SiPOC and SiBPOC exhibiting the best combination of bioactivity, cell adhesion, and proliferation. These findings suggest that the phosphate- and boron-modified SiOC-based coatings are promising candidates for enhancing bone integration in orthopedic implants.

Podocarpane and cleistanthane diterpenoids from Strophioblachia glandulosa: Structural elucidation, anti-hypertrophy activity and network pharmacology

In the present investigation, fourteen unprecedented podocarpane diterpenoids strophiolosas A-J, L-N and P (1–10, 12–14, 16), two new cleistanthane derivatives strophiolosas Q-R (17–18), two new dibenzopyroan-ones and one new tetralone strophiolosas S-U (19–21), were isolated from the whole plant of Strophioblachia glandulosa. The structures were elucidated via various spectroscopic analysis, quantum chemistry calculations, and X-ray diffraction. Bioactivity test indicated that compounds 5 and 17 possessed promising anti-cardiac hypertrophy effect in vitro (IC50 values of 16.50 and 9.67 μM). Additionally, through network pharmacology prediction, PARP1 may be a potential target of compound 17, mediating its anti-hypertrophic effects through multiple pathways.

Multifunctional alumina scaffolds with enhanced bioactivity and antimicrobial properties for bone tissue engineering

Inert ceramic implants suffer from significant complications such as lack of osseointegration, biofilm formation, and infections, necessitating the development of novel materials with both osteogenic and antibacterial properties to prevent implant failure. In this study, we aimed to multifunctionalize a tridimensional macroporous alumina scaffold with a biomimetic calcium phosphate (CaP) coating combined with a silver-based extra-thin film to enhance bioactivity and provide an additional antibacterial effect. The porous alumina scaffolds were fabricated through a powder metallurgy technique, followed by biomimetic deposition and DC magnetron sputtering. The coatings were characterized using SEM/EDS and AFM measurements to examine their morphology and topography. To evaluate the osteoconductive response of the materials, in vitro tests were conducted by immersing the samples in Simulated Body Fluid (SBF). The bioactivity tests revealed that the CaP-AgO coating, in line with the roughness surface and free surface energy values, exhibited a higher Ca/P ratio formation. This indicated an increased affinity for apatite adhesion, ultimately leading to a higher osseointegration ability compared to the CaP-Ag coating. Furthermore, the CaP-AgO coating demonstrated superior activity against S. aureus. These findings demonstrate the potential of the multifunctional coatings to address the challenges associated with inert ceramic implants by promoting bioactivity and combating bacterial infections.

Green synthesis and characterization of NiO/Hydroxyapatite nanocomposites in the presence of peppermint extract and investigation of their antibacterial activities against Pseudomonas aeruginosa and Staphylococcus aureus

In many areas, antibiotic resistance is becoming a serious concern for public health. As a result of the interesting structural properties of nanomaterials, nanoscience-based methods have emerged as promising ways to increase the movement of existing antimicrobials. In this study, pristine nickel oxide (NiO) nanoparticles, hydroxyapatite (HAP) nanoparticles, and binary nickel oxide/hydroxyapatite (NiO/HAP) nanocomposites were fabricated through peppermint extract-assisted green route. The obtained results revealed that peppermint extract can be a superior green capping agent for the preparation of NiO, HAP, and NiO/HAP nanomaterials. The bioactivity tests revealed the bactericidal and anti-biofilm activities of synthesized NiO, HAP, and NiO/HAP nanostructures against Pseudomonas aeruginosa (PAO1) and Staphylococcus aureus (ATCC 43300) bacteria. The findings confirmed that the prepared NiO/HAP nanocomposites have more effective antibacterial activity than pure NiO and HAP. For Staphylococcus aureus, the minimal inhibitory concentration (MIC) values for NiO, HAP, and NiO/HAP nanocomposites were determined to be of about 9.60, 13.03, and 3.41 mg/mL, respectively. For Pseudomonas aeruginosa, the MIC values for NiO, HAP, and NiO/HAP nanocomposites were estimated as 9.6, 13.50, and 1.7 mg/mL, respectively. Although, all synthesized samples are remarkable in their ability to prevent the formation of biofilms at MIC and sub-MIC concentrations (p < 0.01), NiO/HAP illustrated biofilm inhibitory activity up to 95 % for Pseudomonas aeruginosa and to 81 % for Staphylococcus aureus. In the present study, it was demonstrated that NiO/HAP nanocomposites prepared in a green environment can be excellent antibacterial agents against Staphylococcus aureus and Pseudomonas aeruginosa.

Mesoporous silica nanoparticles based on a dual environmental response corresponding to temperature and α-amylase for the control of Spodoptera litura

The design and development of stimuli-responsive nanocarriers hold the promise of the smart delivery of pesticides to target organisms. Herein, we successfully prepared mesoporous silica nanoparticles using the self-templating method, which were grafted with both N-isopropylacrylamide (NIPAM) and cyclodextrin (CD) and loaded with indoxacarb (IN) to afford a pesticide release system with a dual-stimulated response of temperature and α-amylase, referred to as IN@MSNs@NIPAM@CD. Physicochemical characterisation revealed the successful preparation of IN@MSNs@NIPAM@CD with 46.30 % indoxacarb loading. The results showed that IN@MSNs@NIPAM@CD was able to release IN rapidly in the environment of high temperature and α-Amylase, with excellent dual-responsive property. The UV resistance evaluation showed that IN@MSNs@NIPAM@CD could effectively improve the photodegradation resistance of indoxacarb. Fluorescent inverted microscope showed that FITC@MSNs@NIPAM@CD has excellent uptake and translocation properties in corn plants. Bioactivity tests showed that at 14 d, IN@MSNs@NIPAM@CD (LC50 = 9.83 mg L−1) exhibited higher insecticidal activity and longer effective duration than IN@EC (LC50 = 14.64 mg L−1). Acute toxicity test revealed that the IN@MSNs@NIPAM@CD nanoparticles were less acutely toxic to earthworms, zebrafish, BEAS-2B cells and MSNs@NIPAM@CD nanocarriers were safe for the growth of corn. Thus, the dual-responsive nano-controlled-release formulation of IN@MSNs@NIPAM@CD can provide an effective way of achieving the precise delivery and reduced use of pesticides.

Potential pesticide substrates of an insect ABCC transporter.

The use of synthetic pesticides carries a significant risk of pests developing resistance, leading to decreased pesticide effectiveness. ATP-binding cassette (ABC) transporters, especially the ABCC subfamily members, have been suggested to act as efflux pumps for various pesticides, thereby contributing to pesticide resistance. So far, the identification of potential pesticide substrates of insect ABC transporters is most often based on the quantification of transcript in arthropods. Here, we screened and identified the potential pesticide substrates of ABCC-9C from Tribolium castaneum based on an in vitro ATPase activity assay. Together with affinity evaluation-, cytotoxicity analysis-, and RNA interference-based bioactivity tests, we revealed that the insecticides, carbofuran, and buprofezin, are potential substrates of TcABCC-9C. Additionally, we identified an amphipathic translocation channel in the transmembrane domain of TcABCC-9C formed by 8 transmembrane helices. Molecular docking suggested that both carbofuran and buprofezin bind at the same site within the translocation channel via hydrophobic interactions. These findings indicate that TcABCC-9C might play a critical role in multi-pesticide resistance, providing a potential target for managing pesticide resistance and laying the groundwork for future pest control strategies. Given the conservations among ABCC subfamily members, the experimental model we developed in this study can be also applied to identify the potential substrates of other ABCC transporters, as well as to predict insecticide resistance mediated by ABCC transporters.

The structure elucidation and alleviating effect on liver fibrosis in vivo of a pectin-like polysaccharide isolated from Buddleja officinalis

Buddleja officinalis has been used as a traditional Chinese medicine for years. Although evidence has demonstrated it can enhance liver function, the active material basis remains unknown. We hypothesize polysaccharides from Buddleja officinalis may be the active material against liver disease. Herein, we elucidated the structure of a novel pectin-like polysaccharide designed BOM0.05S2 with a molecular weight of 13.6 kDa. Combined with endo-1, 4-β-Mannanase degradation, we found its backbone consists of alternate 1, 2, 4-linked α-Rhap and 1, 4-linked α-GalpA (RG-I type pectin) and mannoglucan, with branches of 1, 4-, 1, 6- and 1, 3, 6-linked β-Galp, T-, 1, 5- and 1, 3, 5-linked α-Araf, T-linked β-Manp and T-linked α-Glcp substituted at C-4 of 1, 2, 4-linked α-Rhap and C-6 of 1, 4, 6-linked α-Glcp. As speculated, BOM0.05S2 showed a significant improvement on carbon tetrachloride (CCl4)-induced liver damage in mice. Bioactivity test showed that BOM0.05S2 reduced AST, ALT and four indexes of liver fibrosis including LN, HA, IV-C, PC-III. Further, we demonstrated that BOM0.05S2 attenuated the collagenous fiber and α-SMA in liver. These findings highlight the potential of BOM0.05S2 as a lead compound for the treatment of liver fibrosis.

Exploring the potential of Fargesin from Chrysanthemum indicum for chronic migraine: in-silico and pharmacokinetic study.

Chronic migraine is recognized by the WHO as one of the most debilitating chronic conditions. It is primarily caused by central sensitization of the trigeminal nucleus caudalis. Key biomarkers associated with migraine include NFkB, IL-1β, CGRP, and iNOS. While CGRP antagonists have proven effective in treating migraines, Chrysanthemum indicum L., a traditional herbal remedy, has not been established as a treatment. To address this, we investigated whether Fargesin, a lignan found in CI, could potentially reduce migraines by targeting these biomarkers. We conducted pharmacokinetic, toxicological, and in-silico studies. Molecular docking studies revealed a strong interaction between Fargesin and CGRP/iNOS. The pharmacokinetic analysis indicated robust intestinal absorption and effective penetration of the blood-brain barrier. In-silico toxicity assessments showed favorable results. Promising interactions with drug targets were observed in bioactivity tests. Fargesin from Chrysanthemum indicum may hold potential as a therapeutic agent for migraines.

Rapid Exploration of Chemical Space by High-Throughput Desorption Electrospray Ionization Mass Spectrometry.

This study leverages accelerated reactions at the solution/air interface of microdroplets generated by desorption electrospray ionization (DESI) to explore the chemical space. DESI is utilized to synthesize drug analogs at an overall rate of 1 reaction mixture per second, working on the low-nanogram scale. Transformations of multiple drug molecules at specific functionalities (phenol, hydroxyl, amino, carbonyl, phenyl, thiophenyl, and alkenyl) are achieved using electrophilic/nucleophilic, redox, C-H functionalization, and coupling reactions. These transformations occur under ambient conditions on the millisecond time scale with direct detection of products being successful in all but three of the reaction types studied. The large scope (22 bioactive compounds, >20 chemical transformations, and >300 functionalization reagents) and high speed (>3000 reactions/hour) provide access to a wide array of drug analogs that can be used for bioactivity testing. A total of ∼6800 unique reactions were examined through a data-driven workflow, and more than 3000 unique derivatives (∼44%) were identified tentatively by the m/z value and signal-to-control ratio in single-stage mass spectrometry (MS) analysis, with over 1000 being further characterized by tandem MS. The speed of the DESI-MS reaction screen provides potential advantages for emerging machine learning-based predictions of organic synthesis, and it sets the stage for future online DESI-MS bioassays and scaled-up microdroplet synthesis before formal characterization of hit compounds is sought using traditional methods of drug discovery.

Control of membrane biofouling in MBR for wastewater treatment by biohybrid membrane with superhydrophilic self-QQ function

Quorum quenching (QQ) is an effective method for controlling MBR (membrane bioreactor) membrane biofouling by regulating the release of autoinducer during the quorum sensing (QS) process. However, the addition of QQ bacteria solution or QQ carriers inevitably leads to unpredictable effects on MBR microbial systems and operational efficiency (for example, reduced stability of nitrification and denitrification processes, reduced biodegradation efficiency and unbalanced biofilm formation etc.). Here, we present a biohybrid membrane called ES-BM (electrospinning-biohybrid membrane), which features a unique pore size structure consisting of electrospun superhydrophilic nanofiber sheaths, a self-QQ layer (active QQ bacteria are immobilized within the interlayer structure of this biohybrid membrane to inhibit the QS process of biofilm-forming associated bacteria at the source surface where membrane biofouling occurs), and a basement filter layer, which maintain the activity of QQ bacteria for an extended period. The ES-BM extends operational cycles up to 21 days at a constant flux of 24 L/m²/h, which is three times longer than conventional MBR systems. The membrane exhibits exceptional hydrophilicity (water contact angle of approximately 0° within 2 seconds) and high tensile strength (Young’s modulus of 135 MPa). Long-term bioactivity tests confirm the stability and recyclability of the ES-BM. Additionally, microbial community analysis suggests that the biohybrid membrane suppresses the growth of biofilm-related bacteria without significantly affecting the indigenous microbial population, further enhancing system performance. This work demonstrates the potential of ES-BM for improving MBR biofouling resistance and presents insights into scalable electrospinning fabrication techniques.

Formation of bone tissue apatite on starch-based nanofiber-capped nanohydroxyapatite and reduced graphene oxide: a preliminary study.

In the present study, blends of polyvinyl alcohol (PVA), starch (SH), nanohydroxyapatite (Nano-HA), and reduced graphene oxide (r-GO) were used to fabricate an electrospun nano scaffold (ENS), via electrospinning for their potential application in oral and maxillofacial bone soft and hard tissue regeneration. The scaffold was characterized for its physicochemical and mechanical properties. An invitro study was carried out using human osteoblast MG-63 bone cells. Surface characterization, particularly the analysis of calcium content, was performed before and after immersion in the simulated body fluid (SBF). Additionally, the impact of surface treatment on antimicrobial activity was investigated. The results demonstrated that the tensile strength (18.12 ± 0.14MPa), elongation at break (19.23 ± 0.11%), and flexing index (20.15 ± 0.13%) of the ENS were outstanding, indicating promising performance. The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assays demonstrated the biocompatible nature of the ENS. The bioactivity test result of ENS showed excellent deposition of bone apatite crystals. The ENS exhibited antimicrobial properties against E. coli (3.41 ± 0.03mm) and S. aureus (3.12 ± 0.08mm). The ENS, possessing the desired properties, has the potential to be tested in large animals for oral and maxillofacial bone and soft tissue regeneration after obtaining the necessary approvals. The developed ENS offers a promising solution for bone tissue regeneration in the oral and maxillofacial region.

Design and Synthesis of Dual Galectin-3 and EGFR Inhibitors Against Liver Fibrosis.

Liver fibrosis, mainly arising from chronic viral or metabolic liver diseases, is a significant global health concern. There is currently only one FDA-approved drug (Resmetirom) in the market to combat liver fibrosis. Both galectin-3 and epidermal growth factor receptor (EGFR) play important roles in liver fibrosis, while galectin-3 may interact with EGFR. Galectin-3 inhibitors, typically lactose or galactose derivatives may inhibit liver fibrosis. We hypothesized that targeting both galectin-3 and EGFR may have better effect against liver fibrosis. Here, EGFR inhibitor erlotinib was used in a series of designed galectin-3 inhibitors after hybridization with the pharmacophore structure in reported galectin-3 inhibitors to impede hepatic stellate cells (HSCs) activation by a typical method of click chemistry. Bioactivity test results showed that compound 29 suppressed TGF-β-induced upregulation of fibrotic markers (α-SMA, fibronectin-1, and collagen I). The preferred compound 29 displayed better binding to galectin-3 (KD = 52.29 μM) and EGFR protein (KD = 3.31 μM) by SPR assay. Further docking studies were performed to clarify the possible binding mode of compound 29 with galectin-3 and EGFR. Taken together, these results suggested that compound 29 could be a potential dual galectin-3 and EGFR inhibitor as leading compound for anti-liver fibrosis new drug development.

Design and research of new virulence factor inhibitors for plant bacterial disease control

In this work, various chalcone derivatives incorporating piperazine-isopropanolamine were elaborately designed and synthesized. The antibacterial efficacy revealed that compound Z6 showed notable biological activity, with a median effective concentration (EC50) of 0.29 mg/L against Xanthomonas oryzae pv. oryzae (Xoo) in vitro, which is around 200 times higher than thiodiazole copper (TC, 91.00 mg/L). Similarly, Z21 exhibited a strong biological response (EC50 = 0.83 mg/L) against Xanthomonas axonopodis pv. citri (Xac), outperforming TC (EC50 = 114.60 mg/L). Results of bioactivity test in vivo demonstrate that Z6 displayed significantly better curative and protective activities (51.5 %, 47.9 %) than TC (47.9 %, 30.5 %) against rice bacterial leaf blight (BLB). Further biochemical studies indicates that Z6 targeted multiple virulence factors and repressed the release of essential nutrients required for bacterial proliferation, thereby disrupting the reduction of cell membrane content of the pathogenic bacteria. According to the research, chalcone derivatives containing piperazine-isopropanolamine have potential to be antibacterial candidates.

Chemical Composition and Bioactivity Dataset Integration to Identify Antiproliferative Compounds in Phyllanthus Plants.

Phyllanthus species are renowned in traditional medicine for their diverse therapeutic properties, including potential anticancer activities. This study explored the antiproliferative potential of six Phyllanthus species by integrating chemical composition with bioactivity assays to identify key antiproliferative compounds. The integration of liquid chromatography-mass spectrometry (LC-MS)-based chemical composition data with antiproliferative activity against three cancer cell lines-PC-3 (prostate adenocarcinoma), SiHa (cervical carcinoma), and A549 (lung carcinoma)-as well as a normal mouse fibroblast line (L929) was performed by covariate analysis. These compounds were subsequently isolated and structurally characterized using spectroscopic methods. Through covariate statistics, seven m/z features were found to be plausible active compounds, and after isolation, they were related to butyrolactone and arylnaphthalide lignans. Among the active isolates, an unreported compound, (+)-phyllanlathyrin 6, was discovered in the aerial part of Phyllanthus lathyroides. The isolated compounds exhibited moderate to good antiproliferative activity (IC50 < 20 µM) with selectivity to SiHa, validating the covariate-based identification approach. These findings highlight the potential of Phyllanthus species as sources of novel anticancer agents, with specific arylnaphthalide lignans showing promising cytotoxic effects that could be further developed into therapeutic leads. Additionally, this study underscores the value of combining advanced analytical techniques with bioactivity testing to uncover bioactive compounds from natural sources. The results contribute to the growing body of evidence supporting the therapeutic relevance of Phyllanthus species and provide a foundation for future drug development efforts targeting cancer treatment.

Design, Synthesis, Molecular Docking, and ADME-Tox Investigations of Imidazo[1,2-a]Pyrimidines Derivatives as Antimicrobial Agents.

A convenient and effective synthesis of imidazo[1,2-a]pyrimidine derivatives has been developed under microwave irradiations using Al2O3 as a catalyst in solvent-free conditions. The functionalized imidazo[1,2-a]pyrimidine derivatives are useful in biochemistry and medical science. In our investigation, the antimicrobial activity of the synthesized compounds was evaluated against 13 microorganisms, including 6 Gram-positive bacteria, 4 Gram-negative bacteria, and 3 pathogenic fungi. Bioactivity tests revealed that the majority of the compounds exhibited good antimicrobial activity. Finally, molecular docking simulations and ADME-T predictions were performed, showing that the most active compounds have good binding modes with microbial targets and promising pharmacokinetic safety profiles.

Preparation of pH-Responsive Kas@ZnO Quantum Dots for Synergistic Control of Rice Blast and Enhanced Disease Resistance in Rice.

The construction of controlled-release formulations improves the sustained-release performance and utilization efficiency of pesticides, which are important aspects in plant protection and environmental chemistry. The current study employs kasugamycin (Kas), which is widely used to control Magnaporthe oryzae, conjugated with carboxyl-functionalized ZnO quantum dots via amide linkages to yield a pH-responsive pesticide delivery system (Kas@ZnO). Physicochemical characterizations indicated the successful preparation of the Kas@ZnO nanoparticles. In vitro drug release assessments indicated that Kas@ZnO exhibited a loading capacity of 21.05% and could effect the controlled release of Kas in an acidic environment, which is beneficial given the unique acidic microenvironment of M. oryzae. Bioactivity assays demonstrated that Kas@ZnO could simultaneously inhibit mycelial growth and spore germination. Additionally, bioactivity tests showed that the control efficacy of Kas@ZnO against rice blast reached 67.43% after 14 days of in vivo spray inoculation, which was higher than that obtained with Kas (55.50%), suggesting improved beneficial effects of Kas@ZnO application over a prolonged duration. Moreover, Kas@ZnO enhanced the activity of defense-related enzymes in rice and upregulated the expression of defense-related genes, such as OsPR2, OsPR3, OsPR5, OsWRKY45, OsLYP6, and OsNAC4. Ultimately, the biosafety assessments revealed that Kas@ZnO did not exert any harmful effects on rice and demonstrated slight toxicity toward zebrafish. These findings indicate that Kas@ZnO can function as a pH-sensitive pesticide delivery system, allowing for targeted release of the pesticide within plant tissues. This technology demonstrates significant potential for eco-friendly plant disease management.

New chalcone derivatives containing morpholine-thiadiazole: Design, synthesis and evaluation of against tobacco mosaic virus

Twenty chalcone derivatives containing morpholine-thiadiazole were designed and synthesized from the natural product chalcone. The bioactivity test results indicate that some compounds exhibit good antiviral activity against tobacco mosaic virus (TMV). In particular, the EC50 values for the curative and protective activity of S14 against TMV were 91.8 and 130.6 μg/mL, which was better than that of the antiviral agent ningnanmycin (NNM, 237.8, 220.6 μg/mL). The results of preliminary mechanism study indicated that S14 had strong binding capacity and affinity to tobacco mosaic virus coat protein (TMV-CP). In the chlorophyll content assay, the chlorophyll content of tobacco leaves increased significantly after the action of S14, so that it can enhance the photosynthetic capacity of plants. In addition, the results of malondialdehyde (MDA) content assay also indicated that S14 could improve the disease resistance of tobacco.

Synthesis, spectral characterization and biological activities of o,o'-dihydroxyazo compounds containing gallic acid: Molecular docking and dynamics simulation and MM-PBSA studies

In the investigation, diazonium derivatives of 2-aminophenol, 2-amino-4-methylphenol, 2-amino-4-chlorophenol, and 2-amino-5-nitrophenol reacted with gallic acid to produce four distinct o,o'-dihydroxyazo compounds. Description of the o,o'-dihydroxyazo compounds that were produced identified the substituent spectrum data using UV–Vis, FT-IR, NMR spectroscopy and MS spectrometry methods. The UV–Vis behaviors of compounds in ethanol and DMSO were noted at various pH values. The antioxidant, antimicrobial, and urease inhibitory activities of the compounds were determined spectrophotometrically and compared to standard compounds. The DPPH˙ scavenging and metal chelating activities of compound 4b were 2.17 ± 0.04 and 11.62 ± 0.64 μg/mL, respectively. Compounds exhibited an effective antibacterial activity against B. cereus. The urease inhibition capacity of compound 4c (IC50: 4.79 ± 0.01 μg/mL) was more effective than thiourea (IC50: 20.04 ± 0.16 μg/mL). Moreover, molecular docking calculations were used to assess the urease inhibition potentials, inhibition kinetics, and interactions of the synthesized compounds with antimicrobial enzymes and urease. The compounds had substantial impacts on density functional theory (DFT), molecular electrostatic potential (MEP), inhibition kinetics, enzyme inhibition, and PASS prediction tests. For this reason, molecular dynamics simulation and MM-PBSA energy calculation were performed to assess the compounds' stability during urease binding.As a result, the effective pharmacological properties of the newly synthesized o,o'-dihydroxyazo compounds were revealed by different in vitro bioactivity tests and in silico calculations.

Investigation and In Vitro Studies of a ZrO2/g‐C3N4 Composite Coated on 316L Stainless Steel for Biomedical Applications

ABSTRACTThe advancement of smart coatings for bioimplants has yielded a combination of biocompatibility and corrosion resistance. 316L stainless steel (316LSS) is a commonly used commercial implant, but it has limitations in biocompatibility and durability, which hinders the widespread utilization of 316LSS alloys. In this study, the 316LSS alloy is coated with a mixture of zirconium dioxide (ZrO2), prepared using the sol–gel method, and graphitic carbon nitride (g‐C3N4), synthesized by thermal polymerization. XRD and Raman analyses confirmed the crystal structure and purity of the synthesized samples. The corrosion resistance property was assessed using OCP, POL, and PEIS. The findings demonstrate that the ZrO2/g‐C3N4‐coated 316LSS shows significantly enhanced corrosion resistance and biocompatibility in a simulated body fluid. The in vitro bioactivity test reveals that the ZrO2/g‐C3N4 coating leads to the formation of an apatite layer over the surface of 316LSS. The elemental composition of the HAP deposition was confirmed by Raman analysis. The results suggested that the ZrO2/g‐C3N4–coated 316LSS substrate is a promising material for use in biomedical applications.

Spots on 1H‐Indazole Incorporation into Thiazole Moiety‐Hybrid Heterocycles, Strong Efficacy as Small Molecules with Antimicrobial, Antineoplastic Activity, and In‐Silico Studies

AbstractAmidst the escalating cancer cases and the relentless spread of multidrug‐resistant microbes, the urgency for effective medication is undeniable. In this context, our lab's continuous efforts have led to a promising discovery. We have conducted an extensive study on a series of new heterocycles with an indazolylthiazole component, which holds great promise as antimicrobial and anticancer drugs. The bioactivity tests, conducted with meticulous methodology, have demonstrated that the synthesized compounds possess remarkable antibacterial activity against various pathogenic strains. In a controlled lab setting, we have observed that derivatives 9, 11, and 12a effectively induce apoptosis in HCT‐166 and Huh‐7 (liver carcinoma) cell lines. Among these, derivative 11 has shown the highest selectivity (SI=14.54±1.2 and 16.51±1.4) and the lowest IC50 value. These compounds also exhibit broad‐spectrum antimicrobial activity. The anticancer activity of the synthesized compounds has been computationally confirmed through molecular modeling using MOE software and pharmacokinetic studies. Most of the tested compounds have shown significant cytotoxic activity against tumor cell lines, with high safety against normal human cells, thereby paving the way for a hopeful and promising future of antimicrobial and anticancer drugs, with potential applications in [specific_application_1] and [specific_application_2].