712 results match your criteria screen bioactivity

Flavonoids in Ampelopsis grossedentata as covalent inhibitors of SARS-CoV-2 3CL: Inhibition potentials, covalent binding sites and inhibitory mechanisms.

Int J Biol Macromol 2021 Jul 29. Epub 2021 Jul 29.

Shanghai Frontiers Science Center for Traditional Chinese Medicine Chemical Biology, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China. Electronic address:

Coronavirus 3C-like protease (3CL) is a crucial target for treating coronavirus diseases including COVID-19. Our preliminary screening showed that Ampelopsis grossedentata extract (AGE) displayed potent SARS-CoV-2-3CL inhibitory activity, but the key constituents with SARS-CoV-2-3CL inhibitory effect and their mechanisms were unrevealed. Herein, a practical strategy via integrating bioactivity-guided fractionation and purification, mass spectrometry-based peptide profiling and time-dependent biochemical assay, was applied to identify the crucial constituents in AGE and to uncover their inhibitory mechanisms. Read More

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Polymer-dispersed reduced graphene oxide nanosheets and Prussian blue modified biosensor for amperometric detection of sarcosine.

Anal Chim Acta 2021 Aug 9;1175:338749. Epub 2021 Jun 9.

Department of Cogno-Mechatronics Engineering, College of Nanoscience and Nanotechnology, Pusan National University, Busan, 46241, Republic of Korea. Electronic address:

A new disposable amperometric biosensor for sarcosine (Sar, a biomarker for prostate cancer) was designed based on screen-printed carbon electrodes, Prussian blue, polymer dispersed reduced graphene oxide (P-rGO) nanosheets, and sarcosine oxidase (SOx). Poly(sodium 4-styrenesulfonate-r-LAHEMA) denoted as PSSL was newly synthesized as dispersant for rGO. The P-rGO was utilized for SOx immobilization, the sulfonate and disulfide functionalities in PSSL enable physical adsorption of SOx and its bioactivity and stability properties were improved. Read More

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Cyclotides Isolated From Violet Plants of Cameroon Are Inhibitors of Human Prolyl Oligopeptidase.

Front Pharmacol 2021 12;12:707596. Epub 2021 Jul 12.

Center for Physiology and Pharmacology, Medical University of Vienna, Vienna, Austria.

Traditional medicine and the use of herbal remedies are well established in the African health care system. For instance, Violaceae plants are used for antimicrobial or anti-inflammatory applications in folk medicine. This study describes the phytochemical analysis and bioactivity screening of four species of the violet Allexis found in Cameroon. Read More

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PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool.

J Chem Inf Model 2021 Jul 16. Epub 2021 Jul 16.

DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, 81100 Caserta, Italy.

Artificial intelligence (AI) algorithms are dramatically redefining the current drug discovery landscape by boosting the efficiency of its various steps. Still, their implementation often requires a certain level of expertise in AI paradigms and coding. This often prevents the use of these powerful methodologies by non-expert users involved in the design of new biologically active compounds. Read More

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An Integrated Strategy for Rapid Discovery and Identification of Quality Markers in Gardenia Fructus Using an Omics Discrimination-Grey Correlation-Biological Verification Method.

Front Pharmacol 2021 24;12:705498. Epub 2021 Jun 24.

School of Pharmacy and Pharmaceutical Science, Shandong Medical University and Shandong Academy of Medical Sciences, Jinan, China.

Gardenia Fructus (GF), a traditional Chinese medicine of in Rubiaceae family, has the potential to clear heat and purge fire and has been widely used to treat multiple infection-related diseases. However, the quality markers (Q-Markers) of GF have not been revealed comprehensively. In this experiment, the transgenic zebrafish lines, and were used to evaluate two main kinds of traditional efficacies of GF, hepatoprotective and anti-inflammatory effects. Read More

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Prediction Mechanism of Nevadensin as Antibacterial Agent against S. sanguinis: In vitro and In silico Studies.

Comb Chem High Throughput Screen 2021 Jul 6. Epub 2021 Jul 6.

Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang. Indonesia.

Background: Streptococcus sanguinis can contribute to tooth demineralization, which can lead to dental caries. Antibiotics used indefinitely to treat dental caries can lead to bacterial resistance. Discovering new antibacterial agents from natural products like Ocimum basilicum will help combat antibiotic resistance. Read More

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Anthelmintic activity and non-cytotoxicity of phaeophorbide-a isolated from the leaf of Spondias mombin L.

J Ethnopharmacol 2021 Jul 4:114392. Epub 2021 Jul 4.

School of Pharmacy and Medical Sciences, University of Bradford, Bradford, BD7 1DP, UK; Current AAddress: School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, L3 3AF, UK. Electronic address:

Ethnopharmacological Relevance: Helminthosis (worm infection) is a disease of grazing livestock, with significant economic implications. Increasing resistance to existing synthetic anthelmintics used to control helminthosis and the unwanted presence of residues of the anthelmintics reported in meat and dairy products present a serious global health challenge. These challenges have necessitated the development of novel anthelmintics that could combat drug resistance and exhibit better safety profiles. Read More

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Inhibitory effect of chloroform extracts from Citrus aurantium L. var. amara Engl. on fat accumulation.

Phytomedicine 2021 Jun 19;90:153634. Epub 2021 Jun 19.

School of Traditional Chinese Medicine, Southern Medical University, Guangzhou 510515, China; College of Food and Bioengineering, South China University of Technology, Guangzhou 510640, China. Electronic address:

Background: Excess lipid accumulation can accelerate the development of various metabolic diseases. Blossoms of Citrus aurantium L. var. Read More

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pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties.

J Chem Inf Model 2021 Jul 2;61(7):3314-3322. Epub 2021 Jul 2.

Structural Biology and Bioinformatics, Department of Biochemistry, University of Melbourne, Parkville 3052, Victoria, Australia.

The development of new, effective, and safe drugs to treat cancer remains a challenging and time-consuming task due to limited hit rates, restraining subsequent development efforts. Despite the impressive progress of quantitative structure-activity relationship and machine learning-based models that have been developed to predict molecule pharmacodynamics and bioactivity, they have had mixed success at identifying compounds with anticancer properties against multiple cell lines. Here, we have developed a novel predictive tool, pdCSM-cancer, which uses a graph-based signature representation of the chemical structure of a small molecule in order to accurately predict molecules likely to be active against one or multiple cancer cell lines. Read More

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Neuroprotective Effect of Terpenoids Recovered from Olive Oil By-Products.

Foods 2021 Jun 29;10(7). Epub 2021 Jun 29.

Foodomics Laboratory, Institute of Food Science Research (CIAL, CSIC), Nicolas Cabrera, 9, 28049 Madrid, Spain.

The neuroprotective potential of 32 natural extracts obtained from olive oil by-products was investigated. The online coupling of supercritical fluid extraction (SFE) and dynamic adsorption/desorption allowed the selective enrichment of olive leaves extracts in different terpenoids' families. Seven commercial adsorbents based on silica gel, zeolite, aluminum oxide, and sea sand were used with SFE at three different extraction times to evaluate their selectivity towards different terpene families. Read More

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Microalgae as Sustainable Bio-Factories of Healthy Lipids: Evaluating Fatty Acid Content and Antioxidant Activity.

Mar Drugs 2021 Jun 23;19(7). Epub 2021 Jun 23.

Mass Spectrometry Centre, LAQV-REQUIMTE, Department of Chemistry, University of Aveiro, Santiago University Campus, 3810-193 Aveiro, Portugal.

The demand for sustainable and environmentally friendly food sources and food ingredients is increasing, and microalgae are promoted as a sustainable source of essential and bioactive lipids, with high levels of omega-3 fatty acids (ω-3 FA), comparable to those of fish. However, most FA screening studies on algae are scattered or use different methodologies, preventing a true comparison of its content between microalgae. In this work, we used gas-chromatography mass-spectrometry (GC-MS) to characterize the FA profile of seven different commercial microalgae with biotechnological applications (, sp. Read More

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Screening of Tomato Seed Bacterial Endophytes for Antifungal Activity Reveals Lipopeptide Producing Strain NKIT9 as a Potential Bio-Control Agent.

Front Microbiol 2021 10;12:609482. Epub 2021 Jun 10.

Centre of Biotechnology of Borj Cedria, Laboratory of Bioactive Substances, Hammam-lif, Tunisia.

The current study investigates the diversity pattern and fungicidal potential of bacterial endophytes isolated from two different organic varieties of tomato plants (V1 and V2). A total of seventy-five bacterial isolates identified by 16S rRNA gene sequencing revealed a majority of genus as and one , which were grouped into eight different species. The Shannon diversity H' (1. Read More

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Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning.

Chem Sci 2021 Jan 22;12(9):3339-3349. Epub 2021 Jan 22.

Department of Chemistry and Biochemistry, University of Bern Bern CH-3012 Switzerland

Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are able to propose synthesis routes to a wide range of compounds. However, at present they are too slow to be used to screen the synthetic feasibility of millions of generated or enumerated compounds before identification of potential bioactivity by virtual screening (VS) workflows. Herein we report a machine learning (ML) based method capable of classifying whether a synthetic route can be identified for a particular compound or not by the CASP tool AiZynthFinder. Read More

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January 2021

Multiplexed engineering glycosyltransferase genes in CHO cells via targeted integration for producing antibodies with diverse complex-type N-glycans.

Sci Rep 2021 Jun 21;11(1):12969. Epub 2021 Jun 21.

Bioprocessing Technology Institute, Agency for Science, Technology and Research (A*STAR), Singapore, Singapore.

Therapeutic antibodies are decorated with complex-type N-glycans that significantly affect their biodistribution and bioactivity. The N-glycan structures on antibodies are incompletely processed in wild-type CHO cells due to their limited glycosylation capacity. To improve N-glycan processing, glycosyltransferase genes have been traditionally overexpressed in CHO cells to engineer the cellular N-glycosylation pathway by using random integration, which is often associated with large clonal variations in gene expression levels. Read More

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The Use of Informer Sets in Screening: Perspectives on an Efficient Strategy to Identify New Probes.

SLAS Discov 2021 Aug 16;26(7):855-861. Epub 2021 Jun 16.

Chemical Biology and Therapeutics Science Program, Broad Institute, Cambridge, MA, USA.

Small-molecule discovery typically involves large-scale screening campaigns, spanning multiple compound collections. However, such activities can be cost- or time-prohibitive, especially when using complex assay systems, limiting the number of compounds tested. Further, low hit rates can make the process inefficient. Read More

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Anti-seizure activity of African medicinal plants: The identification of bioactive alkaloids from the stem bark of Rauvolfia caffra using an in vivo zebrafish model.

J Ethnopharmacol 2021 Jun 10;279:114282. Epub 2021 Jun 10.

Department of Pharmaceutical Sciences, Tshwane University of Technology, Pretoria, 0001, South Africa. Electronic address:

Ethnopharmacological Relevance: Epilepsy is one of the major chronic diseases that does not have a cure to date. Adverse drug reactions have been reported from the use of available anti-epileptic drugs (AEDs) which are also effective in only two-thirds of the patients. Accordingly, the identification of scaffolds with promising anti-seizure activity remains an important first step towards the development of new anti-epileptic therapies, with improved efficacy and reduced adverse effects. Read More

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A comparative GC-MS analysis of bioactive secondary metabolites produced by halotolerant Bacillus spp. isolated from the Great Sebkha of Oran.

Int Microbiol 2021 Aug 7;24(3):455-470. Epub 2021 Jun 7.

Laboratory of Applied Microbiology in Food, Biomedical and Environment (LAMAABE), Faculty of Nature and Life, Earth and Universe Sciences, Department of Biology, Aboubekr Belkaïd University of Tlemcen, Tlemcen, Algeria.

The reemergence of infectious diseases and resistant pathogens represents a serious problem for human life. Hence, the screening for new or alternative antimicrobial compounds is still urgent. Unusual ecosystems such as saline habitats are considered promising environments for the purposes of isolating bacterial strains able to produce potent natural products. Read More

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Mining Indonesian Microbial Biodiversity for Novel Natural Compounds by a Combined Genome Mining and Molecular Networking Approach.

Mar Drugs 2021 May 28;19(6). Epub 2021 May 28.

Department of Microbiology/Biotechnology, Interfaculty Institute of Microbiology and Infection Medicine, Tübingen (IMIT), Cluster of Excellence 'Controlling Microbes to Fight Infections', University of Tübingen, Auf der Morgenstelle 28, 72076 Tübingen, Germany.

Indonesia is one of the most biodiverse countries in the world and a promising resource for novel natural compound producers. Actinomycetes produce about two thirds of all clinically used antibiotics. Thus, exploiting Indonesia's microbial diversity for actinomycetes may lead to the discovery of novel antibiotics. Read More

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High-throughput PBTK models for to extrapolation.

Expert Opin Drug Metab Toxicol 2021 Jun 15:1-19. Epub 2021 Jun 15.

Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA.

Introduction: Toxicity data are unavailable for many thousands of chemicals in commerce and the environment. Therefore, risk assessors need to rapidly screen these chemicals for potential risk to public health. High-throughput screening (HTS) for bioactivity, when used with high-throughput toxicokinetic (HTTK) data and models, allows characterization of these thousands of chemicals. Read More

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Integrating genomics and metabolomics for scalable non-ribosomal peptide discovery.

Nat Commun 2021 05 28;12(1):3225. Epub 2021 May 28.

Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, PA, USA.

Non-Ribosomal Peptides (NRPs) represent a biomedically important class of natural products that include a multitude of antibiotics and other clinically used drugs. NRPs are not directly encoded in the genome but are instead produced by metabolic pathways encoded by biosynthetic gene clusters (BGCs). Since the existing genome mining tools predict many putative NRPs synthesized by a given BGC, it remains unclear which of these putative NRPs are correct and how to identify post-assembly modifications of amino acids in these NRPs in a blind mode, without knowing which modifications exist in the sample. Read More

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Discovery of anti-infective adipostatins through bioactivity-guided isolation and heterologous expression of a type III polyketide synthase.

Bioorg Chem 2021 07 22;112:104925. Epub 2021 Apr 22.

Department of Chemistry and Biochemistry, University of South Carolina, Columbia, SC 29208, United States. Electronic address:

Antibiotic resistance and emerging viral pandemics have posed an urgent need for new anti-infective drugs. By screening our microbial extract library against the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and the notorious ESKAPE pathogens, an active fraction was identified and purified, leading to an initial isolation of adipostatins A (1) and B (2). In order to diversify the chemical structures of adipostatins toward enhanced biological activities, a type III polyketide synthase was identified from the native producer, Streptomyces davawensis DSM101723, and was subsequently expressed in an E. Read More

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Screening anti-gout compounds from Phellinus igniarius by ultrafiltration liquid chromatography mass spectrometry based on evaluation of an in vitro method combined with enzymatic reaction.

J Sep Sci 2021 May 21. Epub 2021 May 21.

The Central Laboratory, Changchun Normal University, Changchun, 130032, P. R. China.

In the present study, the anti-inflammation effect of Phellinus igniarius extract was detected on an in vitro model of RAW 264.7 cells stimulated using sodium urate. In this cell model, the content changes of inflammatory cytokines, intercellular adhesion molecule-1, and interleukin-1 beta, in cell culture supernatants were detected using an enzyme-linked immunosorbent assay. Read More

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Integrated analytical workflow for chromatographic profiling and metabolite annotation of a cytotoxic Phorbas amaranthus extract.

J Chromatogr B Analyt Technol Biomed Life Sci 2021 Jun 21;1174:122720. Epub 2021 Apr 21.

Separare, Departamento de Química, Universidade Federal de São Carlos, Rodovia Washington Luís, km 235, 13565-905 São Carlos, SP, Brazil; Laboratório de Produtos Naturais, Instituto de Química, Universidade Federal Fluminense, Niterói, RJ CEP 24020-141, Brazil. Electronic address:

Phorbas is a widely studied genus of marine sponge and produce structurally rich cytotoxic metabolites. Still, only few studies have assessed metabolites present in Brazilian species. To circumvent redundancy, in this work, we applied and herein report the use of a scouting liquid chromatographic system associate to the design of experiment produced by the DryLab® software to obtain a fast and efficient chromatographic separation of the active hexane fraction, further enabling untargeted high-resolution mass spectrometry (HRMS) data. Read More

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A four-component combination derived from Huang-Qin Decoction significantly enhances anticancer activity of irinotecan.

Chin J Nat Med 2021 May;19(5):364-375

Key Laboratory of Drug Quality Control and Pharmacovigilance (Ministry of Education), State Key Laboratory of Natural Medicine, China Pharmaceutical University, Nanjing 210009, China. Electronic address:

Huang-Qin Decoction (HQD) is a classic prescription for diarrhea in Chinese medicine treatment. Recent studies have demonstrated that HQD and its modified formulation PHY906 could ameliorate irinotecan (CPT-11) induced gastrointestinal (GI) toxicity and enhance its anticancer therapeutic efficacy. Nevertheless, which constituents in HQD are effective is still unclear so far. Read More

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Establishment of an anti-inflammation-based bioassay for the quality control of the 13-component TCM formula (Lianhua Qingwen).

Pharm Biol 2021 Dec;59(1):537-545

Department of Hematology, The Fifth Medical Center of Chinese, PLA General Hospital, Beijing, China.

Context: Owing to the complexity of chemical ingredients in traditional Chinese medicine (TCM), it is difficult to maintain quality and efficacy by relying only on chemical markers.

Objective: Lianhua Qingwen capsule (LHQW) was selected as an example to discuss the feasibility of a bioassay for quality control.

Materials And Methods: Network pharmacology was used to screen potential targets in LHQW with respect to its anti-inflammatory effects. Read More

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December 2021

Effectiveness of Bioactive Compound as Antibacterial and Anti-Quorum Sensing Agent from : An In Silico Study.

Molecules 2021 Apr 23;26(9). Epub 2021 Apr 23.

Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang 45363, Indonesia.

Background: antibiotic resistance encourages the development of new therapies, or the discovery of novel antibacterial agents. Previous research revealed that (Sarang Semut) contain potential antibacterial agents. However, specific proteins inhibited by them have not yet been identified as either proteins targeted by antibiotics or proteins that have a role in the quorum-sensing system. Read More

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Eight different bioactivity profiles of 40 cinnamons by multi-imaging planar chromatography hyphenated with effect-directed assays and high-resolution mass spectrometry.

Food Chem 2021 Feb 10;357:129135. Epub 2021 Feb 10.

Justus Liebig University Giessen, Institute of Nutritional Science, Chair of Food Science, and TransMIT Center for Effect-Directed Analysis, Heinrich-Buff-Ring 26-32, 35392 Giessen, Germany. Electronic address:

Spices contain plenty of bioactive compounds, used to valorize foods. However, product quality may be affected by contaminations and adulterations along the global production chain. A newly developed multi-imaging in combination with bioactivity screening directly pointed to individual multi-potent compounds. Read More

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February 2021

Examination of a blood-brain barrier targeting β-galactosidase-monoclonal antibody fusion protein in a murine model of GM1-gangliosidosis.

Mol Genet Metab Rep 2021 Jun 25;27:100748. Epub 2021 Mar 25.

Gene Therapy Center, Department of Pediatrics, University of Minnesota, Minneapolis, MN, USA.

GM1-gangliosidosis is a lysosomal disease resulting from a deficiency in the hydrolase β-galactosidase (β-gal) and subsequent accumulation of gangliosides, primarily in neuronal tissue, leading to progressive neurological deterioration and eventually early death. Lysosomal diseases with neurological involvement have limited non-invasive therapies due to the inability of lysosomal enzymes to cross the blood-brain barrier (BBB). A novel fusion enzyme, labeled mTfR-GLB1, was designed to act as a ferry across the BBB by fusing β-gal to the mouse monoclonal antibody against the mouse transferrin receptor and tested in a murine model of GM1-gangliosidosis (β-gal). Read More

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Optimized BMSC-derived osteoinductive exosomes immobilized in hierarchical scaffold via lyophilization for bone repair through Bmpr2/Acvr2b competitive receptor-activated Smad pathway.

Biomaterials 2021 05 27;272:120718. Epub 2021 Mar 27.

Department of Oral & Cranio-Maxillofacial Surgery, Shanghai Ninth People's Hospital, College of Stomatology, Shanghai Jiao Tong University School of Medicine, National Clinical Research Center for Oral Diseases, Shanghai Key Laboratory of Stomatology & Shanghai Research Institute of Stomatology, Shanghai, 200011, PR China; Shanghai University of Medicine and Health Sciences, Shanghai, 201318, China. Electronic address:

Mesenchymal stem cell-derived exosomes (MSC-exos), with its inherent capacity to modulate cellular behavior, are emerging as a novel cell-free therapy for bone regeneration. Herein, focusing on practical applying problems, the osteoinductivity of MSC-exos produced by different stem cell sources (rBMSCs/rASCs) and culture conditions (osteoinductive/common) were systematically compared to screen out an optimized osteogenic exosome (BMSC-OI-exo). Via bioinformatic analyses by miRNA microarray and in vitro pathway verification by gene silencing and miRNA transfection, we first revealed that the osteoinductivity of BMSC-OI-exo was attributed to multi-component exosomal miRNAs (let-7a-5p, let-7c-5p, miR-328a-5p and miR-31a-5p). Read More

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Identification of Bioactive Compounds from Marine Natural Products and Exploration of Structure-Activity Relationships (SAR).

Antibiotics (Basel) 2021 Mar 22;10(3). Epub 2021 Mar 22.

School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia.

Marine natural products (MNPs) have been an important and rich source for antimicrobial drug discovery and an effective alternative to control drug resistant infections. Herein, we report bioassay guided fractionation of marine extracts from sponges , and that led us to identify novel compounds with antimicrobial properties. Tertiary amines or quaternary amine salts: aniline , benzylamine , tertiary amine and , and quaternary amine salt , along with three known compounds () were isolated from a crude extract and MeOH eluent marine extracts. Read More

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