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PubMed2025

Bergamottin, A Natural Bioactive Compound, Inhibits Dabie Bandavirus Infection In Vitro and In Vivo.

Severe fever with thrombocytopenia syndrome (SFTS) is a novel, highly fatal disease caused by Dabie bandavirus (DBV), also referred to as severe fever with thrombocytopenia syndrome virus (SFTSV). DBV is endemic to many Asian countries, and its incidence has recently increased. However, there are currently no specific therapies for combating DBV infection. Here we verified whether the natural bioactive compound, bergamottin, effectively inhibits DBV in vitro and in vivo. A primary in vitro study suggested that bergamottin suppressed DBV infection both in Vero E6 and Huh-7 cells in a dose-dependent manner. Time-of-addition assay revealed that bergamottin interferes with DBV infection at multiple stages of the viral life cycle. Moreover, bergamottin inhibits viral internalization and effectively reduces viral genome replication. The efficacy of bergamottin at doses of 75 and 120 mg/kg/d against DBV infection in an IFNAR-/- mouse infection model was investigated. Oral delivery at a dose of 120 mg/kg/d significantly reduced the number of the viral RNA copies in the kidneys, spleen, and lungs. These findings highlight that bergamottin is a promising agent that could be further developed as a therapeutic agent against DBV infection.

Animals↗
PubMed1986

BACOMP--database of bioactive compounds for structure-activity relationship.

BACOMP database is presented for structure-activity relationship (SAR) investigations; it was realized on a BK-1300 general purpose microcomputer using the MICRO-SETOR network database management system. Some general considerations of database design are given and the models and facilities for a development of a microcomputer-based SAR oriented database are described. The database contains the following information for the bioactive compounds: chemical structures, biological activities, trade names, reference numbers and information sources. For computer representation of chemical structures SAR oriented language is used. The database software includes: system software, data capture and data editing software, information retrieval and data processing applications. The software development is done in FORTRAN IV and MACRO assembly language. The programs are written in a completely interactive mode. The information retrieval software includes 12 functions giving an information for the database as a whole and for a single compound as well. The data processing software includes 8 functions for finding common structural fragments among compounds with similar biological activity and for estimating a structural similarity between different compounds. The functions are selected from corresponding screen MENUs. The function realization results are framed as appropriate screen formats and the receipt of hardcopies is available. The database can be used to develop predictive methods in respect of the investigated biological activity.

Drug Information Services↗
PubMed2002

[Development of highly selective reactions based on metal carbonyls and its application to synthesis of bioactive compounds].

Alkynes react with commercially available Co2 (CO)8 to give the corresponding alkyne-Co2 (CO)6 complexes. Similarly, treatment of arenes with Cr(CO)6 produces arene-Cr (CO)3 complexes. By taking advantage of the intriguing properties of these metal carbonyl complexes, we developed some selective reactions. In this review, the following topics are discussed: (i) development of selective reactions based on alkyne-Co2 (CO)6 complexes; (ii) development of selective reactions based on arene-Cr (CO)3 complexes; and (iii) their application to syntheses of bioactive compounds.

Alkynes↗
PubMed2026

Integrative Network Analysis of Bioactive Compounds from Punica granatum L. Peel: Multi-Target Mechanisms in Wound Healing.

BACKGROUND: Wound-healing agents often have limited efficacy and require prolonged recovery times, prompting growing interest in developing herbal-based formulations. Among these, Punica granatum L. has attracted considerable attention because of its high polyphenolic content. Despite its widespread use, the precise pharmacological targets underlying its wound-healing effects remain poorly understood and require systematic investigation. OBJECTIVES: This study aimed to elucidate the underlying pharmacological mechanisms of the topical wound-healing properties of P. granatum L. using a network pharmacology approach. METHODS: Bioactive compounds of P. granatum L. and their potential target genes were identified using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), Similarity Ensemble Approach (SEA), and SwissTargetPrediction databases. Wound healing-related genes were retrieved from the GeneCards database. Genes intersecting P. granatum L. targets and wound healing-associated genes were subjected to functional enrichment analyses, including protein-protein interaction (PPI), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses. The PPI network was further analyzed using Cytoscape, and the phytoconstituent-target interaction network was visualized using Gephi. These findings were validated using molecular docking. RESULTS: A total of 40 intersecting genes were identified as potential P. granatum L. targets involved in wound healing. Among these, EGFR, PTPN11, HRAS, IGF1R, and ESR1 were identified as key hub genes. Functional enrichment analysis indicated that the most significantly enriched signaling pathways included the MAPK, PI3K-Akt, EGFR tyrosine kinase inhibitor resistance, focal adhesion, and FoxO signaling pathways. Molecular docking analysis confirmed favorable binding of quercetin and ellagic acid to the hub targets EGFR, IGF1R, and ESR1. CONCLUSIONS: These findings elucidate the pharmacological pathways underlying P. granatum-mediated wound healing and suggest that P. granatum L. acts as a multi-target modulator in the wound-healing process.

Focal Adhesion↗
PubMed2005

Nucleotide deoxysugars: essential tools for the glycosylation engineering of novel bioactive compounds.

The irreversible spread of new resistance mechanisms against existing therapeutical antibiotics has led to the development of technologies and strategies for the glycosylation engineering of novel antibiotics. Amino-, C-branched and O-methylated 6-deoxyhexoses play a favourite role in the biosynthesis of clinically important antibiotics like tylosin, erythromycin or oleandomycin and are essential for the antibiotic activity. They are transferred onto the aglycon by glycosyltransferases using dTDP-activated deoxyhexoses. The in vitro biochemical characterization of the biosynthetic enzymes and the glycosyltransferases are, however, hampered due to the poor synthetic access to dTDP-activated deoxysugars and their biosynthetic intermediates. The overcoming of the poor availability of dTDP-activated sugars was the target of several researchers to fulfil their distinct aims with these sugars which were mostly involved in the synthesis of different biological active compounds. Several completely different strategies were used in the past years to improve the availability of dTDP-activated deoxysugars, varying from complete enzymatic synthesis via syntheses using reaction technology for yield optimization to full organic synthesis or shortcuts like the decomposition of commercially available antibiotics and later chemical activation of the sugar moieties. This review gives a survey of the synthesis of dTDP-activated sugars by chemical and chemoenzymatic approaches and discusses the promiscuity of glycosyltransferases to evaluate the chances for applying them for the production of new bioactive compounds. It summarizes the most important enzymes in the field of synthesis using biosynthetic pathway enzymes and describes solutions for occurring challenges during application. Finally, this review will give a survey about the availability of dTDP-activated sugars in sufficient scale and will also point at important sugars which are still bottlenecks and difficult to synthesize and therefore should become a target for enhanced research efforts.

Anti-Bacterial Agents↗
PubMed1998

Strategies and techniques for identification of novel bioactive compounds--CHI's second annual conference. 7-9 October 1998, Zurich, Switzerland.

This conference on recent developments in the discovery of novel therapeutic candidates was organized by Amy Dasch (Cambridge Healthtech Institute, Newton Upper Falls, MA, USA; http://www.xensei.com/conferences). The conference provided an overview of all relevant aspects of the rapidly changing paradigms in drug research. Gene technology creates a vast number of new biological targets. The progress in combinatorial chemistry and high-throughput screening (HTS) is accompanied by the development of virtual libraries, large screening programs, and the generation of enormous sets of data. Correspondingly, the lectures covered such different topics as target identification and assay development, HTS technology, combinatorial library design and synthesis, chemoinformatics, and the integration of these components into the discovery of novel pharmaceutical compounds, the development of agricultural chemicals, and other applications. A most valuable addition was reports on case histories in drug development from pharmaceutical companies utilizing these technologies. About 100 scientists, many of them from European countries, attended the meeting. In total, 25 lectures were presented in four sessions: molecular diversity and library design; combinatorial synthesis; HTS; computational methodologies and chemoinformatics. Like other commercially organized conferences, this meeting was well-planned. The balance of speakers from small venture capital companies, large pharmaceutical and agricultural firms gave a broad overview of recent progress in the rational design, combinatorial synthesis, and HTS of new bioactive compounds, as well as on different approaches to handling large data sets and deriving structure-activity relationships from such data.

Journal Article↗
PubMed2003

Sustainable production of bioactive compounds from sponges: primmorphs as bioreactors.

Sponges [phylum Porifera] are a rich source for the isolation of biologically active and pharmacologically valuable compounds with a high potential to become effective drugs for therapeutic use. However, until now, only one compound has been introduced into clinics because of the limited amounts of starting material available for extraction. To overcome this serious problem in line with the rules for a sustainable use of marine resources, the following routes can be pursued; first, chemical synthesis, second, cultivation of sponges in the sea (mariculture), third, growth of sponge specimens in a bioreactor, and fourth, cultivation of sponge cells in vitro in a bioreactor. The main efforts to follow the latter strategy have been undertaken with the marine sponge Suberites domuncula. This species produces compounds that affect neuronal cells, such as quinolinic acid, a well-known neurotoxin, and phospholipids. A sponge cell culture was established after finding that single sponge cells require cell-cell contact in order to retain their telomerase activity, one prerequisite for continuous cell proliferation. The sponge cell culture system, the primmorphs, comprises proliferating cells that have the potency to differentiate. While improving the medium it was found that, besides growth factors, certain ions (e.g. silicate and iron) are essential. In the presence of silicate several genes required for the formation of the extracellular matrix are expressed (silicatein, collagen and myotrophin). Fe3+ is essential for the synthesis of the spicules, and causes an increased expression of the ferritin-, septin- and scavenger receptor genes. Furthermore, high water current is required for growth and canal formation in the primmorphs. The primmorph system has already been successfully used for the production of pharmacologically useful, bioactive compounds, such as avarol or (2'-5')oligoadenylates. Future strategies to improve the sponge cell culture are discussed; these include the elucidation of those genes which control the proliferation phase and the morphogenesis phase, two developmental phases which the cells in primmorphs undergo. In addition, immortalization of sponge cells by transfection with genomic DNA appears to be a promising way, since recent studies underscore the applicability of this technique for sponges.

Amino Acid Sequence↗
PubMed2005

Detection and quantitation of a bioactive compound in Vicia narbonensis L. seeds by capillary electrophoresis-mass spectrometry: a comparative study with UV detection.

Capillary zone electrophoresis with mass spectrometry (CE-MS) and UV detection (CE-UV) was applied to the quantitative determination of gamma-glutamyl-S-ethenyl-cysteine (GEC), a bioactive and unstable compound present in Vicia narbonensis L. seeds. This compound is responsible for, among other negative effects, palatability reduction and grain toxicity. In order to carry out the quantitative analysis of GEC, different conditions (such as composition, concentration and pH of the background electrolyte, and type and time of extraction) were studied. Also, adequate conditions for electrospray-mass spectrometry of this bioactive compound were investigated. The best extraction conditions of GEC from V. narbonensis L. seeds flour were obtained using ethanol-water (70:30 v/v) for 45 min. The use of a 20 m ammonium hydrogen carbonate at pH 7 provided adequate analytical conditions compatible with the unstable nature of GEC as well as with the requirements of CE-UV and CE-MS analysis. A comparative study was carried out between the different figures of merit of CE-UV and CE-MS for quantitative purposes. Both techniques provided similar limit of detection and can be applied with confidence within the same linear dynamic range. However, reproducibility and speed of analysis were better using CE-UV. The developed methods were readily applied to quantify GEC in seeds of 21 genotypes of V. narbonensis L. A good agreement between CE-MS and CE-UV results was observed corroborating the usefulness of both approaches for quantitative purposes.

Dipeptides↗
PubMed1993

Developments in marine natural products. Receptor-specific bioactive compounds.

The discovery of thousands of new marine natural products over the past two decades has been spurred by findings of potent bioactivity. In recent years it has become apparent that many such compounds have affinities for certain cellular receptors in the mammalian cell, functional properties that may also play a part in the largely unknown roles of these compounds in their respective parent organisms. Our work in marine natural products has led to the discovery of compounds with significant activity in several assays with importance in understanding fundamental cellular processes and treatment of human disease states. We present recent work on the isolation of new bioactive compounds from marine invertebrates with profound activity on mammalian and non-mammalian receptors.

Animals↗
PubMedDate not supplied

Bioactive compounds from the root of Myrsine africana.

Bioactivity-directed fractionation of the EtOH extract of the roots of Myrsine africana, using lethality to brine shrimp, led to the isolation and identification of emodin and 2-hydroxychrysophanol as cytotoxic components, the latter being a new natural product. Nepodin and 5-methoxy-7-hydroxyphthalide were also isolated but were not significantly cytotoxic.

Anthraquinones↗
PubMed2003

Chemical modification of glycyrrhizic acid as a route to new bioactive compounds for medicine.

Glycyrrhizic Acid (GL) is the major bioactive triterpene glycoside of licorice root (Glycyrrhiza Radix) extracts possessing a wide range of pharmacological properties (anti-inflammatory, anti-ulcer, anti-allergic, anti-dote, anti-oxidant, anti-tumor, anti-viral etc.). Official sources of GL are Glycyrrhiza glabra L. and Gl. uralensis Fish. (Leguminosae). The content of GL in licorice root is 2-24% of the dry weight. GL is one of the leading natural compounds for clinical trials of chronic active viral hepatitis and HIV infections (preparation Stronger Neo-Minophagen C, SNMC), and its monoammonium salt (glycyram, tussilinar) is used as an anti-inflammatory and anti-allergic remedy. The synthetic transformations of GL on carboxyl and hydroxyl groups were carried out to produce new bioactive derivatives for medicine. GL esters were produced containing fragments of bioactive acids (4-nitrobenzoic, cinnamic, salycilic, acetylsalycilic, nicotinic, isonicotinic). Bioactive amides of GL were synthesized using chloroanhydride technique and N,N'-diciclohexylcarbodiimide (DCC) method. The synthesis of acylthioureids and semicarbazones was carried out via the reaction of triacylisothiocianate of penta-O-acetyl-GL with primary amines and hydrazines. The chain of transformations of trichloranhydride of penta-O-acetyl-GL was made with the introduction of diazoketone groups in the molecule. A new group of GL derivatives to be triterpene glycopeptides was prepared by the activated esters method (N-hydrohysuccinimide-DCC or N-hydroxybenzotriazol-DCC) using alkyl (methyl, ethyl, propyl, butyl, tert-butyl) or benzyl (4-nitrobenzyl) esters of amino acids. The glycyrrhizyl analogs of the known immunostimulator, N-acetyl-muramoyldipeptide (MDP), were synthesized using Reagent Woodward K. A series of ureids and carbamates of GL was synthesized containing 5-amino-5-desoxy-D-xylopyranose units. The synthesis of 4-nitro-4-desoxy-glycosides, modified analogs of GL, was carried out by the oxidative splitting of the carbohydrate part of GL with NaIO(4). Triterpene 2-desoxy-D-glycosides, analogs of GL, were prepared by the glycal method in the presence of iodine-containing promoters or sulfonic acid cation-exchange resin KU-2-8 (H+) and LiBr. New anti-inflammatory and anti-ulcer agents were found among GL derivatives such as esters, amides, ureids, carbamates, thioureids and glycopeptides. GL glycopeptides are of interest as immunomodulators. Some of the chemically modified GL derivatives (salts, amides, glycopeptides) were potent HIV-1 and HIV-2 inhibitors in vitro. Preparation niglizin (penta-O-nicotinate of GL) was studied clinically as an anti-inflammatory agent and is of interest for studies as hepatoprotector and HIV inhibitor.

Animals↗
PubMed1995

[Bioactive compounds from marine actinomycetes].

Studies of the origin of bioactive metabolites of marine actinomycetes are reviewed. Structures and properties of new metabolites from indigenous marine bacteria from Actinomycetales order, such as a benzanthraquinone antibiotic from a strain of the Chainia purpurogena, istamycins, aplasmomycins, altemicidin, new phenazine esters. C13-butanolide, marinone and debromomarinone, palmyromycin, urauchimicins and some others compounds are presented. Prospects of marine biotechnology and microbiology (with considerable emphasis on the development of the basis biology of marine microorganisms in cultures collection) are discussed.

Actinomycetales↗
PubMed1993

Computer design of bioactive compounds based on 3-D properties of ligands.

3-D database searching has many uses for a medicinal chemist. It can aid in the design of compounds to probe or to mimic the bioactive conformation of a natural ligand or to fit a hypothetical or experimental structure of a binding site. It also can identify existing molecules that meet these criteria--new uses for old molecules. If one has a database of active compounds, 3-D searching can validate or refute a pharmacophore hypothesis. The CoMFA method of 3DQSAR can be used to forecast the potency of the designed analogs. Also, the integration of CoMFA and 3-D searching concepts provides a framework for the design of a good series for CoMFA. In addition, CoMFA 3DQSAR coefficients provide a model of the binding site to facilitate the design of compounds that fit the pharmacophore and do not hit sterically unfavorable regions.

Animals↗
PubMed1997

Bioactive compounds from Taiwania cryptomerioides.

Two new sesquiterpenes, 10 alpha-hydroxyamorphan-4-en-3-one (1) and 4 alpha-methylcadinane-4 alpha-methyl-1 alpha,2 alpha,10 alpha-triol (2), together with four known compounds, sesquiterpenes 10 alpha-hydroxycadinan-4-en-3-one (3) and alpha-cadinol (4), diterpene ferruginol and lignan helioxanthin, were isolated from the whole plant of Taiwania cryptomerioides under bioassay-guided fractionations. The structures of 1 and 2 were elucidated mainly by the NMR spectroscopic analyses. Bioactivities of the isolated compounds against brine shrimp, yellow fever mosquito larvae, and human tumor cells are reported; compound 4 was the most bioactive, showing selectivity for the human colon tumor cell line (HT-29).

Aedes↗
PubMed2002

Toxins and bioactive compounds from cyanobacteria and their implications on human health.

Many species of cyanobacteria (blue-green algae) produce secondary metabolites with potent biotoxic or cytotoxic properties. These metabolites differ from the intermediates and cofactor compounds that are essential for cell structural synthesis and energy transduction. The mass growth of cyanobacteria which develop in fresh, brackish and, marine waters commonly contain potent toxins. Cyanobacterial toxins or cyanotoxins are responsible for or implicated in animal poisoning, human gastroenteritis, dermal contact irritations and primary liver cancer in humans. These toxins (microcystins, nodularins, saxitoxins, anatoxin-a, anatoxin-a(s), cylindrospermopsin) are structurally diverse and their effects range from liver damage, including liver cancer to neurotoxicity. Several incidents of human illness and more recently, the death of 60 haemodialysis patients in Caruaru, Brazil, have been linked to the presence of microcystins in water. In response to the growing concern about the non-lethal acute and chronic effects of microcystins, World Health Organization has recently set a new provisional guideline value for microcystin-LR of 1.0 microg/L in drinking water. Cyanobacteria including microcystin-producing strains produce a large number of peptide compounds, e.g. micropeptins, cyanopeptolins, microviridin, circinamide, aeruginosin, with varying bioactivities and potential pharmacological application. This article discusses briefly cyanobacterial toxins and their implications on human health.

Bacterial Toxins↗
PubMed2005

Effect of bioactive compounds from Sainfoin ( Onobrychis viciifolia Scop.) on the in vitro larval migration of Haemonchus contortus: role of tannins and flavonol glycosides.

Anthelmintic bioactivity against gastrointestinal nematodes has been associated with leguminous forages supporting the hypothesis of a role of condensed tannins. However, the possibility that other compounds might also been involved has received less consideration. Using bio-guided fractionation, the current study aimed at characterizing the biochemical nature of the active compounds present in sainfoin (Onobrychis viciifolia ), previously identified as an anthelmintic leguminous forage. The effects of sainfoin extracts were evaluated on 3rd-stage larvae (L3) of Haemonchus contortus by using a larval migration inhibition (LMI) assay. Comparison of extracts obtained with several solvent systems showed that the bioactivity was associated with the 70ratio30 acetone/water extract. Further fractionation of the later allowed the separation of phenolic compounds. By use of a dialysis method, compounds were separated with a molecular weight cut-off of 2000 Da. The in vitro anthelmintic effect of the fraction with condensed tannins was confirmed. In the fraction containing molecules of MW <2000 Da, 3 flavonol glycosides were identified as rutin, nicotiflorin and narcissin. At 1200 mug/ml, each inhibited significantly the migration of larvae. Addition of polyvinyl pyrrolidone (PVPP) to both fractions before incubation restored larval migration. These results confirmed the role of both tannins and flavonol glycosides in the anthelmintic properties of sainfoin.

Animals↗
PubMed2005

Assessment of a bioactive compound for its potential antiinflammatory property by tight junction permeability.

Lactobacillus probiotic strains are proving to be abundant sources of bioactive components, including antiinflammatory components. Lifree was made of fruits fermented by Lactobacillus paracasei, Lactobacillus reuterrii and Saccharomyces cerevisiae. This study was designed to test these compounds in cell assays measuring epithelial barrier function and proliferation in the first instance. Cell proliferation was measured in mouse fibroblasts cells (3T3NIH) and rat intestinal epithelial cells (IEC-6), and tight junction activity in the kidney epithelial cell line (MDCK). Tight junction permeability was assessed by measuring transepithelial electrical resistance (TER) across confluent monolayers, following the addition of Lifree with or without a challenge with EGTA. Lifree promoted tight junction formation and recovery following loss of TER from challenge with EGTA. On the other hand, Lifree did not stimulate cell growth in either 3T3NIH and IEC-6 cells. Lifree stimulates tight junction maintenance and formation, suggesting it may have potential antiinflammatory properties.

Animals↗
PubMed2005

Bioactive compounds from Rhodiola rosea (Crassulaceae).

The methanol extract of the underground part of Rhodiola rosea was found to show inhibitory activity against Staphylococcus aureus. Bioactivity-guided fractionation of a 95% ethanol extract from the stems of R. rosea led to the isolation of five compounds: gossypetin-7-O-L-rhamnopyranoside (1), rhodioflavonoside (2), gallic acid (3), trans-p-hydroxycinnamic acid (4) and p-tyrosol (5). Their structures were elucidated by UV, IR, MS and NMR data, as well as by comparison with those of the literature. Compounds 1 and 2 were evaluated for their antibacterial and antiprostate cancer cell activities. Compounds 1 and 2 exhibited activity against Staphylococcus aureus with minimum inhibitory concentrations of 50 microg/mL and 100 microg/mL, respectively. Cytotoxicity studies of 1 and 2 also displayed activity against the prostate cancer cell line with IC(50) values of 50 microg/mL and 80 microg/mL, respectively.

Anti-Bacterial Agents↗