Biological Activity Profile Research Articles

Seasonal variation of chemical profile of Ruta graveolens extracts and biological activity against Fusarium oxysporum, Fusarium proliferatum and Stemphylium vesicarium

Ruta graveolens L. is a plant of agricultural interest due to its biological activity against phytopathogenic microorganism. This activity has been attributed to the presence of alkaloids, furanocoumarins, terpenes and fatty acids. The accumulation of these compounds is affected by environmental factors. The aim of this work was to analyze the seasonal variation the chemical profile of rue and to evaluate the biological activity against phytopathogenic fungi. Extracts were obtained in January, April, June and September 2017, chemically characterized by GC-MS. The antifungal activity was determined by absorbance, four concentrations were evaluated: 4, 8, 16 and 32 mg/mL. In extracts from the aerial parts, fatty acids were the most abundant group in the January sample (29.7%), and alkaloids in the April and June (27.7%) samples. In extracts from the roots, alkaloids were the most abundant group in the four collections. The highest percentage of growth inhibition on Fusarium and Stemphylium was obtained with the extracts of the January sample. Ruta graveolens can be considered an alternative for the management of phytopathogenic fungi of crops of economic importance.

A New Approach for the Synthesis and Biological Activities of Novel Thiazolyl‐Pyrazole Derivatives

AbstractAccording to the encouraging biological activity and low cytotoxicity profile of thiazolyl‐pyrazole hybrid, many researchers are making efforts in this research area. 2‐(2‐(5‐Acetyl‐4‐methylthiazol‐2‐yl)hydrazono)acenaphthylen‐1(2H)‐one (3) was synthesized by the reaction of acenaphthenequinone‐thiosemicarbazone (1) with 3‐chloroacetylacetone (2) and utilized as a precursor for the production of various thiazolyl‐pyrazole compounds. The reaction of 3 with DMF‐DMA followed by treating the produced enaminone 4 with hydrazines furnished the corresponding thiazolyl‐pyrazoles 5 a–c. In addition, 1,3‐dipolar cycloaddition of enaminone 4 with α‐ketohydrazonyl chlorides 6 through a regioselective manner gave thiazolyl‐pyrazoles 7 a–c. The reaction of 3 with arylhydrazines yielded the corresponding hydrazones 8 a–c, which were subjected to Vilsmeier formylation reaction and furnished the thiazolyl‐pyrazoles 9 a–c. Meanwhile, the synthesized thiazolyl‐pyrazoles were screened to discover their antibacterial, antifungal, antioxidant, and antitumor activities. The antibacterial screening revealed that derivatives 7 a–c, 8 a–c, and 9 a–c demonstrated minimal inhibition concentrations toward B. subtilis and S. typhimurium. While derivatives 7 c and 9 c showed respectable antifungal effectiveness against C. albicans. Further, antioxidant effectiveness of the synthesized derivatives 7 a–c and 9 a–c revealed antioxidant activity superior to derivative 8 a–c and 5 a–c compared to ascorbic acid. Likewise, thiazolyl‐pyrazole derivatives 5 a–c displayed higher cytotoxic efficacy than their corresponding derivatives 9 a–c, 8 a–c and 7 a–c, respectively.

Effects of influent composition on biological activity, acclimation time and microbial community profile of activated sludge

Background: The performance and stability of activated sludge (AS) processes are strongly related to influent wastewater characteristics. Objective: To investigate the influence of different chemical compositions of influent wastewater, in terms of source of carbon, on activated sludge. Methods: Response was measured in oxygen uptake rate (OUR), volatile suspended solids in the mixed liquor (MVLSS), chemical oxygen demand (COD), and microbial community profile, obtained using Matrix-Assisted Laser Desorption Ionization-Time-of-Flight Mass Spectrometry (MALDI-TOF MS). Results: Results showed that the microbial community profile obtained in both reactors is consistent with those reported for full-scale AS bioreactors treating sewage. However, when the source of carbon is less bioavailable (bioreactor 1), there was a statistically significant difference (p-value<0.05, 95% confidence) in the biological activity of the biomass, both in terms of MLVSS growth and OUR in comparison with the reactor with source of carbon more bioavailable (bioreactor 2). This difference also impacted the time required for complete acclimation: it could be considered completed in 15 days in bioreactor 2, whereas in bioreactor 1, acclimation required more than 120 days to be completed, as during this period there was no net biomass growth even though there was high COD removal.

Novel Antioxidant, Deethylated Ethoxyquin, Protects against Carbon Tetrachloride Induced Hepatotoxicity in Rats by Inhibiting NLRP3 Inflammasome Activation and Apoptosis.

Inflammation and an increase in antioxidant responses mediated by oxidative stress play an important role in the pathogenesis of acute liver injury (ALI). We utilized in silico prediction of biological activity spectra for substances (PASS) analysis to estimate the potential biological activity profile of deethylated ethoxyquin (DEQ) and hypothesized that DEQ exhibits antioxidant and anti-inflammatory effects in a rat model of carbon tetrachloride (CCl4)-induced ALI. Our results demonstrate that DEQ improved liver function which was indicated by the reduction of histopathological liver changes. Treatment with DEQ reduced CCl4-induced elevation of gene expression, and the activity of antioxidant enzymes (AEs), as well as the expression of transcription factors Nfe2l2 and Nfkb2. Furthermore, DEQ treatment inhibited apoptosis, downregulated gene expression of pro-inflammatory cytokines (Tnf and Il6), cyclooxygenase 2 (Ptgs2), decreased glutathione (GSH) level and myeloperoxidase (MPO) activity in rats with ALI. Notably, DEQ treatment led to an inhibition of CCl4-induced NLRP3-inflammasome activation which was indicated by the reduced protein expression of IL-1β, caspase-1, and NLRP3 in the liver. Our data suggest that DEQ has a hepatoprotective effect mediated by redox-homeostasis regulation, NLRP3 inflammasome, and apoptosis inhibition, which makes that compound a promising candidate for future clinical studies.

The production of collagen type I hydrolyzate derived from tilapia (Oreochromis sp.) skin using thermoase PC10F and its in silico analysis

ABSTRACT The main focus of this study was to produce the angiotensin-I converting enzyme (ACE) inhibitory peptides from collagen type I using new combination of Thermoase PC10F and tilapia skin as a protein collagen source. In silico evaluation of amino acids profile of collagen type I, ACE-inhibitory peptides and sensory profile of the hydrolyzate were performed using Protparam and BIOPEP, respectively, to initially predict the potential peptide produced. Hydrolysis conditions were studied based on the best preliminary design of degree hydrolysis (DH) using o-phthalaldehyde (OPA) method. The temperature of 60°C, pH of 5 and an enzyme to substrate ratio of 1:100 were observed as the best conditions to obtain the highest DH using Thermoase PC10F. Peptide chain length (PCL) showed a proportional decrease as DH increased. In silico study of alpha 1 and alpha 2 collagen type I indicated a significant amount of glycine and proline, which are known to stabilize the collagen structure. The profile of potential biological activity suggested that 247 ACE-inhibitory peptides could be obtained from the parent protein sequence of collagen type I alpha 1 and alpha 2. In silico hydrolysis by thermolysin is believed to release potent theoretical peptides with IC50 less than 5 μM for both collagen type I subunits with a high number of occurrences. Further analysis on its potential sensory peptides had shown that both alpha 1 and alpha 2 contained mainly sweet amino acid, bitter peptides, and bitter amino acids.

Applications of Deep Learning in Molecule Generation and Molecular Property Prediction.

Recent advances in computer hardware and software have led to a revolution in deep neural networks that has impacted fields ranging from language translation to computer vision. Deep learning has also impacted a number of areas in drug discovery, including the analysis of cellular images and the design of novel routes for the synthesis of organic molecules. While work in these areas has been impactful, a complete review of the applications of deep learning in drug discovery would be beyond the scope of a single Account. In this Account, we will focus on two key areas where deep learning has impacted molecular design: the prediction of molecular properties and the de novo generation of suggestions for new molecules.One of the most significant advances in the development of quantitative structure-activity relationships (QSARs) has come from the application of deep learning methods to the prediction of the biological activity and physical properties of molecules in drug discovery programs. Rather than employing the expert-derived chemical features typically used to build predictive models, researchers are now using deep learning to develop novel molecular representations. These representations, coupled with the ability of deep neural networks to uncover complex, nonlinear relationships, have led to state-of-the-art performance. While deep learning has changed the way that many researchers approach QSARs, it is not a panacea. As with any other machine learning task, the design of predictive models is dependent on the quality, quantity, and relevance of available data. Seemingly fundamental issues, such as optimal methods for creating a training set, are still open questions for the field. Another critical area that is still the subject of multiple research efforts is the development of methods for assessing the confidence in a model.Deep learning has also contributed to a renaissance in the application of de novo molecule generation. Rather than relying on manually defined heuristics, deep learning methods learn to generate new molecules based on sets of existing molecules. Techniques that were originally developed for areas such as image generation and language translation have been adapted to the generation of molecules. These deep learning methods have been coupled with the predictive models described above and are being used to generate new molecules with specific predicted biological activity profiles. While these generative algorithms appear promising, there have been only a few reports on the synthesis and testing of molecules based on designs proposed by generative models. The evaluation of the diversity, quality, and ultimate value of molecules produced by generative models is still an open question. While the field has produced a number of benchmarks, it has yet to agree on how one should ultimately assess molecules "invented" by an algorithm.

Diverse Impacts on Prokaryotic and Eukaryotic Membrane Activities from Hydrophobic Subunit Variation Among Nylon-3 Copolymers.

Synthetic, sequence-random polymers that feature a wide range of backbone and side chain structures have been reported to function as mimics of natural host-defense peptides, inhibiting bacterial growth while exerting little or no toxicity toward eukaryotic cells. The common themes among these materials are net positive charge, which is thought to confer preferential action toward prokaryotic vs eukaryotic cells, and the presence of hydrophobic components, which are thought to mediate membrane disruption. This study is based on a set of new binary cationic-hydrophobic nylon-3 copolymers that was designed to ask whether factors beyond net charge and net hydrophobicity influence the biological activity profile. In previous work, we found that nonpolar subunits preorganized by a ring led to copolymers with a diminished tendency to disrupt human cell membranes (as measured via lysis of red blood cells) relative to copolymers containing more flexible nonpolar subunits. An alternative mode of conformational restriction, involving geminal substitution, also minimized hemolysis. Here, we asked whether combining a cyclic constraint and geminal substitution would be synergistic; the combination was achieved by introducing backbone methyl groups to previously described cyclopentyl and cyclohexyl subunits. The new cyclic subunits containing two quaternary backbone carbons (i.e, two sites of geminal substitution) were comparable or slightly superior in terms of antibacterial potency but markedly superior in terms of low hemolytic activity, relative to cyclic subunits lacking the quaternary carbons. However, new cyclic units containing only one quaternary carbon were very hemolytic, which was unanticipated. Variations in net hydrophobicity cannot explain the trend in hemolysis, in contrast to the standard perspective in this field. The impact of each new polymer on live E. coli cells was evaluated via fluorescence microscopy. All new polymers moved rapidly across the outer membrane without large-scale disruption of barrier function. Increasing the number of quaternary carbons in the nonpolar subunit correlated with an increased propensity to permeabilize the cytoplasmic membrane of E. coli cells. Collectively, these findings show that relationships between nonpolar subunit identity and biological activity are influenced by factors in addition to hydrophobicity and charge. We propose that the variation of subunit conformational properties may be one such factor.

Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations

The substitution of methyl (Me or -CH3) by trifluoromethyl (TFM or -CF3) is frequently used in medicinal chemistry. However, the exact effect of -CH3/-CF3 substitution on bioactivity is still controversial. We compiled a data set containing 28 003 pairs of compounds with the only difference that -CH3 is substituted by -CF3, and the statistical results showed that the replacement of -CH3 with -CF3 does not improve bioactivity on average. Yet, 9.19% substitution of -CH3 by -CF3 could increase the biological activity by at least an order. A PDB survey revealed that -CF3 prefers Phe, Met, Leu, and Tyr, while -CH3 prefers Leu, Met, Cys, and Ile. If we substitute the -CH3 by -CF3 near Phe, His, and Arg, the bioactivity is most probably improved. We performed QM/MM calculations for 39 -CH3/-CF3 pairs of protein-ligand complexes and found that the -CH3/-CF3 substitution does achieve a large energy gain in some systems, although the mean energy difference is subtle, which is consistent with the statistical survey. The -CF3 substitution on the benzene ring could be particularly effective at gaining binding energy. The maximum improvements in energy achieved -4.36 kcal/mol by QM/MM calculation. Moreover, energy decompositions from MM/GBSA calculations showed that the large energy gains for the -CH3/-CF3 substitution are largely driven by the electrostatic energy or the solvation free energy. These findings may shed some light on the biological activity profile for -CH3/-CF3 substitution, which should be useful for further drug discovery and drug design.

MetaPASS: A Web Application for Analyzing the Biological Activity Spectrum of Organic Compounds Taking into Account their Biotransformation.

Most drug-like compounds can interact with several pharmacological targets and exhibit complex biological activity spectra. Analysis of these spectra helps find and optimize new pharmaceutical agents or identify new uses for approved and investigational drugs (drug repurposing). Since most pharmaceuticals usually undergo biotransformation in the human body, it is reasonable during drug discovery to take into account biological activity spectra of metabolites. A new freely available MetaPASS web application (http://www.way2drug.com/metapass) has been developed for analyzing the probable biological activity spectra of drug-like organic compounds taking into account their metabolites - integrated activity profile. To obtain an integrated biological activity profile, one can create a biotransformation network for any compound or analyze known networks for more than 950 compounds from ChEBML and DrugBank. Biological activity profile prediction is based on the PASS Refined software that predicts 1,333 biological activities with an average accuracy (IAP, calculated by leave-one-out cross-validation procedure) exceeded 0.97.

Examining the evidence of non-monotonic dose-response in Androgen Receptor agonism high-throughput screening assay

Modern High-Throughput Screening (HTS) techniques allow to determine in vitro bioactivity of tens of thousands of chemicals within a relatively short period of time and tested compounds are usually interpreted as either active or inactive. The interpretation is mostly based on the assumption of monotonic dose-response. This approach ignores potential abnormal dose-response relationships, such as non-monotonic dose-response (NMDR). NMDR presents a serious challenge to toxicologists and pharmacologists, since they undermine the usefulness of such concepts as lowest-observed-adverse-effect level (LOAEL) and no-observed-adverse-effect level (NOAEL). The possible presence of the NMDR in Androgen receptor (AR) agonism was examined for a structurally diverse set of chemicals (~8 300 unique compounds) from Tox21 project library. The source of activity data is Tox21 AR agonism luciferase-based HTS on the MDA-MB-453 cell line. The examination of curve fitting for 35,328 dose-response data entries was based on modified version of existing criteria for determination of NMDR. The bias that arises from compounds' cytotoxicity and interference with firefly luciferase protein was also studied. The examination has shown evidence of NMDR for several compounds, including known AR antagonists (e. g. Cyproterone acetate) and other known endocrine disruptors (e. g. Tranilast). Compounds were divided into 3 groups based on chemical class, known biological activity profile and the shape of dose-response curve. The challenges of using HTS data to determine NMDR and benefits of this analysis are discussed

Ultrasound-Assisted Hydrodistillation of Essential Oil from Celery Seeds (Apium graveolens L.) and Its Biological and Aroma Profiles.

The aim of the research was to increase the efficiency of the hydrodistillation process and determine the volatile composition, biological activity, and aroma profile of essential oil from celery seeds (Apium graveolens L.). The essential oil was extracted from the plant material by ultrasonic hydrodistillation with higher efficiency when compared with classical hydrodistillation. The antimicrobial activity was evaluated using the impedimetric method for the bacteria Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, Staphylococcus aureus, and yeast Candida vini as well as moulds Aspergillus niger and Penicillium expansum with minimal inhibitory concentration (MIC) (μL/mL) values: 30, 10, 20, 3, 30, 40, and 40, respectively. The oil possessed very weak 2,2-diphenyl-1-picrylhydrazyl (DPPH) antioxidant activity with the half maximal inhibitory concentration (IC50) value of 81.6 g/L. Initial studies of the aroma profile indicated that the perception of the fragrance of the oil could be related to the sex of the panellists. According to women, the fragrance of celery seeds oil was intense herb-like. From the men’s point of view, it had a fresh, mossy, and mushroom scent.

Evolution of Novartis' Small Molecule Screening Deck Design.

This article summarizes the evolution of the screening deck at the Novartis Institutes for BioMedical Research (NIBR). Historically, the screening deck was an assembly of all available compounds. In 2015, we designed a first deck to facilitate access to diverse subsets with optimized properties. We allocated the compounds as plated subsets on a 2D grid with property based ranking in one dimension and increasing structural redundancy in the other. The learnings from the 2015 screening deck were applied to the design of a next generation in 2019. We found that using traditional leadlikeness criteria (mainly MW, clogP) reduces the hit rates of attractive chemical starting points in subset screening. Consequently, the 2019 deck relies on solubility and permeability to select preferred compounds. The 2019 design also uses NIBR's experimental assay data and inferred biological activity profiles in addition to structural diversity to define redundancy across the compound sets.

Doxorubicin and Aclarubicin: Shuffling Anthracycline Glycans for Improved Anticancer Agents.

Anthracycline anticancer drugs doxorubicin and aclarubicin have been used in the clinic for several decades to treat various cancers. Although closely related structures, their molecular mode of action diverges, which is reflected in their biological activity profile. For a better understanding of the structure–function relationship of these drugs, we synthesized ten doxorubicin/aclarubicin hybrids varying in three distinct features: aglycon, glycan, and amine substitution pattern. We continued to evaluate their capacity to induce DNA breaks, histone eviction, and relocated topoisomerase IIα in living cells. Furthermore, we assessed their cytotoxicity in various human tumor cell lines. Our findings underscore that histone eviction alone, rather than DNA breaks, contributes strongly to the overall cytotoxicity of anthracyclines, and structures containing N,N-dimethylamine at the reducing sugar prove that are more cytotoxic than their nonmethylated counterparts. This structural information will support further development of novel anthracycline variants with improved anticancer activity.

Influence of Sonication and Taraxacum Officinale Addition on the Antioxidant and Anti-ACE Activity of Protein Extracts from Sous Vide Beef Marinated with Sour Milk and after In Vitro Digestion

The present study assessed the effect of pretreating beef as a raw material for sous vide steak preparation. The pretreatment involved maceration of a batch of meat in sour milk with the simultaneous use of ultrasound (250 or 500 W) as well as the addition of Taraxacum officinale. The biological activity profile of the peptides was assessed in terms of their antioxidant activity and inhibiting activity against angiotensin-converting enzyme (ACE). Changes in the biological activity of peptides under the influence of hydrolysis by gastrointestinal enzymes, i.e., pepsin and pancreatin, were also considered. There was no significant effect of T. officinale addition and sonication of beef batches on the protein content (except for lot S6, after sonication at 500 W as acoustic power and with the addition of dandelion). It was observed that the interaction of maceration in sour milk with simultaneous ultrasound treatment as the initial production step of sous vide beef steak generates the formation of peptides with antioxidant properties. Moreover, peptide formation can be further enhanced by adding dandelion (based on the results of antiradical and chelating activity tests). In addition, the progression of hydrolysis under the influence of gastrointestinal enzymes promotes the release of peptides with antioxidant and anti-ACE activity.

Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body.

Most pharmaceutical substances interact with several or even many molecular targets in the organism, determining the complex profiles of their biological activity. Moreover, due to biotransformation in the human body, they form one or several metabolites with different biological activity profiles. Therefore, the development and rational use of novel drugs requires the analysis of their biological activity profiles, taking into account metabolism in the human body. In silico methods are currently widely used for estimating new drug-like compounds’ interactions with pharmacological targets and predicting their metabolic transformations. In this study, we consider the estimation of the biological activity profiles of organic compounds, taking into account the action of both the parent molecule and its metabolites in the human body. We used an external dataset that consists of 864 parent compounds with known metabolites. It is shown that the complex assessment of active pharmaceutical ingredients’ interactions with the human organism increases the quality of computer-aided estimates. The toxic and adverse effects showed the most significant difference: reaching 0.16 for recall and 0.14 for precision.

Biological activity and flavonoid profile of five species of the Bursera genus

Background: The genus Bursera Jacq. ex. L. concentrates its diversity in Mexico. Among the secondary metabolites that can be isolated from organic its extracts are flavonoids and lignans.
 Research question: Do the biological activity of the hydroalcoholic extracts from five Bursera species studied depend on their flavonoid content?
 Study site: Oaxaca, Mexico.
 Methods: The extracts of B. aptera Ramírez, B. fagaroides (Kunth) Engl., B. schlechtendalii Engl., B. galeottiana Engl., B. morelensis Ramírez were analyzed by High Resolution Liquid Chromatography (HPLC) to determine their flavonoid composition. The antiradical DPPH, anti-inflammatory, antibacterial and antifungal activities of the extracts were determined.
 Results: Phlorizin and quercetin were conserved in both stems and leaves of the five species studied. The phloretin was present only in the leaves of B. aptera .
 The highest antibacterial activity was observed against Staphylococcus epidermidis and Salmonella typhimurium by the extracts of leaves of B. aptera (MIC 0.002 mg/mL) and the stems of B. fagaroides (MIC 0.015 mg/mL). The extract of stems of B. morelensis against Fusarium boothii presented the highest antifungal effect (lower than 50 ?g/mL). The anti-inflammatory activity of B. fagaroides was 51.24 % edema inhibition (1 mg/ear) compare to 78.76 % of indomethacin (0.358 mg/ear).
 Conclusion: The presence of flavonoids in five species studied suggests the richness of these compounds in Bursera genus. The biological activities studied indicated the potential medicinal use of these species and the role that the flavonoids play in plant physiology.

Discovery of gramicidin A analogues with altered activities by multidimensional screening of a one-bead-one-compound library

Gramicidin A (1) is a peptide antibiotic that disrupts the transmembrane ion concentration gradient by forming an ion channel in a lipid bilayer. Although long used clinically, it is limited to topical application because of its strong hemolytic activity and mammalian cytotoxicity, likely arising from the common ion transport mechanism. Here we report an integrated high-throughput strategy for discovering analogues of 1 with altered biological activity profiles. The 4096 analogue structures are designed to maintain the charge-neutral, hydrophobic, and channel forming properties of 1. Synthesis of the analogues, tandem mass spectrometry sequencing, and 3 microscale screenings enable us to identify 10 representative analogues. Re-synthesis and detailed functional evaluations find that all 10 analogues share a similar ion channel function, but have different cytotoxic, hemolytic, and antibacterial activities. Our large-scale structure-activity relationship studies reveal the feasibility of developing analogues of 1 that selectively induce toxicity toward target organisms.

Exploration of Chemical Diversity and Antitrypanosomal Activity of Some Red Sea-Derived Actinomycetes Using the OSMAC Approach Supported by LC-MS-Based Metabolomics and Molecular Modelling.

In the present study, we investigated the actinomycetes associated with the Red Sea-derived soft coral Sarcophyton glaucum in terms of biological and chemical diversity. Three strains were cultivated and identified to be members of genera Micromonospora, Streptomyces, and Nocardiopsis; out of them, Micromonospora sp. UR17 was putatively characterized as a new species. In order to explore the chemical diversity of these actinobacteria as far as possible, they were subjected to a series of fermentation experiments under altering conditions, that is, solid and liquid fermentation along with co-fermentation with a mycolic acid-containing strain, namely Nocardia sp. UR23. Each treatment was found to affect these actinomycetes differently in terms of biological activity (i.e., antitrypanosomal activity) and chemical profiles evidenced by LC-HRES-MS-based metabolomics and multivariate analysis. Thereafter, orthogonal projections to latent structures discriminant analysis (OPLS-DA) suggested a number of metabolites to be associated with the antitrypanosomal activity of the active extracts. The subsequent in silico screenings (neural networking-based and docking-based) further supported the OPLS-DA results and prioritized desferrioxamine B (3), bafilomycin D (10), and bafilomycin A1 (11) as possible antitrypanosomal agents. Our approach in this study can be applied as a primary step in the exploration of bioactive natural products, particularly those from actinomycetes.

Phycocyanin Extracted from Oscillatoria minima Shows Antimicrobial, Algicidal, and Antiradical Activities: In silico and In vitro Analysis.

Background: Phycocyanin is an algae-derived protein, which binds to pigment for harvesting light. It has been reported in various different species, including that of red algae, dinoflagellates, and cryptophyta. Importantly, phycocyanin has enormous applications, including cosmetic colorant, food additive, biotechnology, diagnostics, fluorescence detection probe, an anticancer agent, anti-inflammatory, immune enhancer, etc. In addition, several different algae were utilized for the isolation of cyano-phycocyanin (C-PC), but most of the purification methods consist of several steps of crude extraction.Aim: To isolate C-PC from a new source of microalgae with better purity level and to evaluate its antimicrobial, algicidal, and antiradical activities.Methods: Biological activity, permeability, pharmacokinetics, and toxicity profile of C-PC were predicted by in silico studies. C-PC was purified and isolated by using ammonium sulphate precipitation, ion-exchange chromatography and gel-filtration chromatography. C-PC was characterized by SDS-PAGE and elution profile (purity ratio) analysis. Antimicrobial and algicial activities of C-PC were evaluated by the microtitre plate based assays. Antiradical activity of C-PC was evaluated by DPPH- and ABTS*+ radical scavenging assays.Conclusion: C-PC was extracted from Oscillatoria minima for the first time, followedby its quantitative as well qualitative evaluation, indicating a new alternative source ofthis important protein. Furthermore, the antimicrobial, algicidal, and antiradical activities of the isolated C-PC extract have been demonstrated by both in silico as well as in vitro methods.

Biological Activity and Antibiofilm Molecular Profile of Citrus aurantium Essential Oil and Its Application in a Food Model.

The main aim of the study was to investigate the chemical composition, antioxidant, antimicrobial, and antibiofilm activity of Citrus aurantium essential oil (CAEO). The biofilm profile of Stenotrophonomonas maltophilia and Bacillus subtilis were assessed using the mass spectrometry MALDI-TOF MS Biotyper and the antibiofilm activity of Citrus aurantium (CAEO) was studied on wood and glass surfaces. A semi-quantitative composition using a modified version was applied for the CAEO characterization. The antioxidant activity of CAEO was determined using the DPPH method. The antimicrobial activity was analyzed by disc diffusion for two biofilm producing bacteria, while the vapor phase was used for three penicillia. The antibiofilm activity was observed with the agar microdilution method. The molecular differences of biofilm formation on different days were analyzed, and the genetic similarity was studied with dendrograms constructed from MSP spectra to illustrate the grouping profiles of S. maltophilia and B. subtilis. A differentiated branch was obtained for early growth variants of S. maltophilia for planktonic cells and all experimental groups. The time span can be reported for the grouping pattern of B. subtilis preferentially when comparing to the media matrix, but without clear differences among variants. Furthermore, the minimum inhibitory doses of the CAEO were investigated against microscopic fungi. The results showed that CAEO was most active against Penicillium crustosum, in the vapor phase, on bread and carrot in situ.