73,044 results match your criteria structures compounds

High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.

Protein Cell 2021 Apr 17. Epub 2021 Apr 17.

Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.

A new coronavirus (SARS-CoV-2) has been identified as the etiologic agent for the COVID-19 outbreak. Currently, effective treatment options remain very limited for this disease; therefore, there is an urgent need to identify new anti-COVID-19 agents. In this study, we screened over 6,000 compounds that included approved drugs, drug candidates in clinical trials, and pharmacologically active compounds to identify leads that target the SARS-CoV-2 papain-like protease (PLpro). Read More

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Evaluation of macrofilaricidal and microfilaricidal activities against Onchocerca ochengi and cytotoxicity of some synthesized azo compounds containing thiophene backbone.

Parasitol Res 2021 Apr 17. Epub 2021 Apr 17.

Department of Biochemistry and Molecular Biology, University of Buea, P.O. Box 63, Buea, South West Region, Cameroon.

Control and treatment of onchocerciasis, a devastating tropical filarial disease caused by Onchocerca volvulus, rely solely on the community directed treatment with ivermectin. However, ivermectin is only microfilaricidal with evidence of resistance of the parasite among other limitations, which necessitate the search for new efficacious and safe filaricides. Ten synthetic thienylazoryl dyes were screened in vitro against adult and microfilariae worm stages of Onchocerca ochengi based on worm motility and MTT formazan assay. Read More

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Quantitative analysis of the relationship of derivatization reagents and detection sensitivity of electrospray ionization-triple quadrupole tandem mass spectrometry: Hydrazines as prototypes.

Anal Chim Acta 2021 May 13;1158:338402. Epub 2021 Mar 13.

Department of Chemistry, Frontier Science Center for Immunology and Metabolism, Wuhan University, Wuhan, 430072, PR China. Electronic address:

Chemical derivatization-assisted electrospray ionization-triple quadrupole mass spectrometry (ESI-QqQ-MS) has become an efficient tool for the quantification of low-molecular-weight molecules. Many studies found that the derivatives of the same analytes derivatized by different derivatization reagents with the same reaction group had different detection sensitivity, even under the same conditions of electrospray ionization-mass spectrometry (ESI-MS). This phenomenon was suggested to be caused by the different modifying groups in the derivatization reagents. Read More

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Granatripodins A-B, limonoids featuring a Tricyclo[]nonane motif: Absolute configuration and agonistic effects on human pregnane-X-receptor.

Bioorg Chem 2021 Apr 5;111:104888. Epub 2021 Apr 5.

School of Pharmaceutical Sciences, Southern Medical University, 1838 Guangzhou Avenue North, Guangzhou 510515, PR China; Key Laboratory of Tropical Medicinal Resource Chemistry of Ministry of Education, College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, PR China; Institute of Marine Biomedicine, Shenzhen Polytechnic, Shenzhen 518055, PR China. Electronic address:

Two unprecedented limonoids incorporating a sterically encumbered cyclopropane ring, named granatripodins A (1) and B (2), featuring the presence of a tricyclo[3.3.1. Read More

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Design, synthesis, and molecular docking of some novel tacrine based cyclopentapyranopyridin- and tetrahydropyranoquinolin-kojic acid derivatives as anti-acetylcholinesterase agents.

Chem Biodivers 2021 Apr 16. Epub 2021 Apr 16.

Hamadan University of Medical Sciences Medical Sciences, Medicinal Chemistry, Shahid fahmideh, 081, hamedan, IRAN (ISLAMIC REPUBLIC OF).

A novel series of tacrine based cyclopentapyranopyridin- and tetrahydropyranoquinolin-kojic acid derivatives were designed, synthesized, and evaluated as anti-cholinesterase agents. The chemical structures of all target compounds were characterized by 1H-NMR, 13C-NMR, and elemental analyses. The synthesized compounds mostly inhibited acetylcholinesterase enzyme (AChE) with IC50 values of 4. Read More

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Antibacterial and Antifungal Polyketides from the Fungus PSU-MF16.

J Nat Prod 2021 Apr 16. Epub 2021 Apr 16.

Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand.

Seven new polyketides including a phenol (), two diphenyl ethers ( and ), two depsidones ( and ), and two phthalides ( and ) were isolated from the fungus PSU-MF16 along with 27 known compounds. Their structures were determined by extensive spectroscopic analysis. The absolute configurations of and - were established using comparative analyses of calculated and experimental ECD spectra. Read More

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Ethnobotany, Phytochemistry, Traditional and Modern Uses of Actaea racemosa L. (Black cohosh): A Review.

Adv Exp Med Biol 2021 ;1308:403-449

Department of Traditional Pharmacy, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran.

Actaea racemosa (AR) also known as Cimicifuga racemosa, is a perennial plant from Ranunculaceae family which was used as traditional remedies in treatment of various condition like rheumatoid muscular pain, headache, inflammation and dysmenorrhea. Actaea racemosa was basically native to Canada and the Eastern United State. This chapter proposed the ethnopharmacological uses of Actaea racemosa, and its phytochemical properties. Read More

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January 2021

Biotechnological Potential of Eugenol and Thymol Derivatives Against Staphylococcus aureus from Bovine Mastitis.

Curr Microbiol 2021 Apr 16. Epub 2021 Apr 16.

Programa de Pós-Graduação em Ciências e Biotecnologia, Instituto de Biologia, Universidade Federal Fluminense, Outeiro de São João Batista s/no, Centro, Niterói, RJ, 24020-141, Brazil.

Bovine mastitis is an infectious disease that affects the mammary gland of dairy cattle with considerable economic losses. Staphylococcus aureus is the main microorganism involved in this highly contagious process, and the treatment is only using antibiotics. Currently, the search for new treatment and/or compounds is still in need due to microbial resistance. Read More

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Screening of compound library identifies novel inhibitors against the MurA enzyme of Escherichia coli.

Appl Microbiol Biotechnol 2021 Apr 16. Epub 2021 Apr 16.

Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, Tawi- 180001, India.

Bacterial cell has always been an attractive target for anti-infective drug discovery. MurA (UDP-N-acetylglucosamine enolpyruvyl transferase) enzyme of Escherichia coli (E.coli) is crucial for peptidoglycan biosynthetic pathway, as it is involved in the early stages of bacterial cell wall biosynthesis. Read More

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Cornus sanguinea Fruits: a Source of Antioxidant and Antisenescence Compounds Acting on Aged Human Dermal and Gingival Fibroblasts.

Planta Med 2021 Apr 15. Epub 2021 Apr 15.

Dipartimento di Farmacia, Università di Pisa, Pisa, Italy.

Five new compounds, a flavonol glycoside (1: ), a megastigmane (2: ), 2 cyclohexylethanoids (3, 4: ), and a phenylethanoid derivative (5: ), together with 15 known compounds (6: -20: ) including flavonoid glycosides, cyclohexylethanoids, and phenolic compounds, have been isolated from drupes. All the structures have been determined by 1D and 2D NMR spectroscopic analysis and mass spectrometry data. The antioxidant capability of the most representative isolated compounds was evaluated in the hydrogen peroxide (HO)-induced premature cellular senescence model of human dermal and gingival fibroblasts. Read More

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Sequence features, structure, ligand interaction, and diseases in small leucine rich repeat proteoglycans.

J Cell Commun Signal 2021 Apr 15. Epub 2021 Apr 15.

Department of Biology, University of Virginia, Charlottesville, VA, 22904, USA.

Small leucine rich repeat proteoglycans (SLRPs) are a group of active components of the extracellular matrix in all tissues. SLRPs bind to collagens and regulate collagen fibril growth and fibril organization. SLRPs also interact with various cytokines and extracellular compounds, which lead to various biological functions such cell adhesion and signaling, proliferation, and differentiation. Read More

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Purification of Four Caffeoylquinic Acid Derivatives from the Flowers of Gynura Procumbens by HSCCC.

J Chromatogr Sci 2021 Apr 15. Epub 2021 Apr 15.

School of Food Science and Engineering, Jiangxi Agricultural University, Nanchang 330000, P.R. China.

Four caffeoylquinic acid derivatives from the Gunura procumbens flowers (GPF) were successfully isolated and purified by high-speed counter-current chromatography (HSCCC). Ethyl acetate-methanol-water (3:1:3, v/v/v) was the optimum biphasic solvent system, which was selected by high-performance liquid chromatography (HPLC) and run on a preparative scale where the lower aqueous phase was used as the mobile phase with a head-to-tail elution mode. Chlorogenic acid (3. Read More

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Serotonin 2A Receptor (5-HTR) Activation by 25H-NBOMe Positional Isomers: Functional Evaluation and Molecular Docking.

ACS Pharmacol Transl Sci 2021 Apr 25;4(2):479-487. Epub 2021 Feb 25.

Laboratory of Toxicology, Department of Bioanalysis, Faculty of Pharmaceutical Sciences, Ghent University, Campus Heymans, Ottergemsesteenweg 460, B-9000 Ghent, Belgium.

Serotonergic psychedelics are defined as compounds having serotonin 2A receptor (5-HTR) activation as an important pharmacological mechanism. These compounds include the phenylalkylamine class, containing substances with e.g. Read More

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Synthesis of C6-Substituted Purine Nucleoside Analogues via Late-Stage Photoredox/Nickel Dual Catalytic Cross-Coupling.

ACS Med Chem Lett 2021 Apr 8;12(4):662-666. Epub 2021 Mar 8.

Merck & Co., Inc., 770 Sumneytown Pike, West Point, Pennsylvania 19486, United States.

Nucleoside analogues have been and continue to be extremely important compounds in drug discovery. Despite the significant effort dedicated to their synthesis, medicinal chemistry campaigns around these structures are often hampered by synthetic challenges. We describe a strategy for the functionalization of purine nucleosides via photoredox and nickel-catalyzed sp-sp cross-coupling. Read More

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New Trends On Biological Activities And Clinical Studies Of Quinolinic Analogues: A Review.

Curr Drug Targets 2021 Apr 14. Epub 2021 Apr 14.

Laboratory of Design and Drug Synthesis (LPSF), Nucleus of Research in Therapeutical Innovation Suely Galdino (NUPIT SG), Biosciences Center, Federal University of Pernambuco, Recife. Brazil.

The quinolinic ring, present in several molecules, has a great diversity of biological activities. Therefore, this ring is in the structure composition of several candidates of drugs in preclinical and clinical studies, thus, it is necessary the grouping of these results to facilitate the design of new drugs. For this reason, some of the activities were selected for this review, such as: antimalarial, antimicrobial, anticancer, anti-inflammatory, antidiabetic, anti-rheumatic and antiviral. Read More

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Two new aromatic derivatives from and their α-glucosidase inhibitory activities.

Nat Prod Res 2021 Apr 16:1-8. Epub 2021 Apr 16.

School of Pharmacy, Lanzhou University, Lanzhou, People's Republic of China.

The ethanol extract of the roots of was subjected to chromatographic fractionation, which result in the isolation and characterization of two new aromatic derivatives 2,3-dihydroxypropyl 2,4-dihydroxy-3,6-dimethylbenzoate () and 2-oxopropyl 3-hydroxy-4-methoxybenzoate (), along with three known compounds pilosulinene A (), pollenfuran B () and (+)-pinoresinol (). Their structures were demonstrated by HRESIMS and spectroscopic methods including NMR and IR. It is worth noting that compound was isolated for the first time from the genus . Read More

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Metal Ion Mediated Instant → Isomerization of Azobenzene Macrocycles in the Absence of Light.

J Org Chem 2021 Apr 15. Epub 2021 Apr 15.

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, Nadia, West Bengal 741246, India.

The classical photoswitch azobenzenes reversibly interconvert between the - and the -isomers with light. Here, we report a pair of new macrocyclic azobenzenes characterized thoroughly by spectroscopic methods and single crystal X-ray diffraction structures, and one of the compounds displays a quantitative conversion of the - to the -form. These compounds, besides their normal photoswitching behavior, display an unusual instant switching of the -form to the -isomer in the presence of Cu ions in the dark under 273 K. Read More

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New Cadmium-Nitrogen Compounds at High Pressures.

Inorg Chem 2021 Apr 15. Epub 2021 Apr 15.

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, P.R. China.

A systematic high-pressure study of the CdN ( = 2, 3, 4, 5, and 6) system is performed by using the first-principles calculation method in combination with the particle swarm optimization algorithm. We proposed four stable high-pressure phases (4-CdN, -CdN, 4̅2-CdN, and 2/-CdN) and one metastable high-pressure phase (2/-CdN), for which the structural frames are composed of a diatomic quasi-molecule N, standard armchair N-chain, S-type bent armchair N-chain, zigzag-antizigzag N-chain, and N network structure. Among them, the novel zigzag-antizigzag N-chain and N network structure are reported for the first time. Read More

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Piperazine-2,5-dione derivatives and an α-pyrone polyketide from Penicillium griseofulvum and their immunosuppression activity.

Phytochemistry 2021 Apr 12;186:112708. Epub 2021 Apr 12.

Hubei Key Laboratory of Natural Medicinal Chemistry and Resource Evaluation, School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, People's Republic of China. Electronic address:

Four undescribed piperazine-2,5-dione derivatives designated janthinolides C-F, and an α-pyrone-containing polyketide namely trichopyrone C, were isolated from the extract of the fungus Penicillium griseofulvum along with four known products. Among them, janthinolide C represents the first naturally occured piperazine-2,5-dione analogue featuring a cleavaged piperazinedione ring with an oxime group, while the structure of janthinolide D possesses a rare N-methoxy group in natural products. Their structures and absolute stereochemistry were elucidated based on spectroscopic data, theoretical NMR and ECD calculations, Snatzke's method, and modified Mosher's method. Read More

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Ximaoglaucumins A - F, new cembranoids with anti-inflammatory activities from the South China Sea soft coral Sarcophyton glaucum.

Bioorg Med Chem 2021 Apr 2;38:116139. Epub 2021 Apr 2.

School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing 210023, China; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555, Zu Chong Zhi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, China. Electronic address:

Six new cembrane-type diterpenoids, namely ximaoglaucumins A-F (1-6), along with fifteen known related ones (7-10 and 14-24), have been isolated from the soft coral Sarcophyton glaucum collected off the Ximao Island in the South China Sea. Their structures, including absolute stereochemistry, were elucidated by extensive spectroscopic analysis, quantum mechanical nuclear magnetic resonance (QM-NMR) methods, X-ray diffraction analysis, chemical methods, as well as comparison with the reported data in the literature. Further, detailed analysis of spectroscopic data of 7 not only clarified the confusions regarding 7, 11 (sarcophytolol) and 12/13 (sarcotrocheliol) in the literature, but also led to revise the structure of 11, which was mis-assigned due to careless/erroneous interpretation of the 2D NMR spectra, and to correct the structures of 12/13, which were both wrongly depicted. Read More

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Further new nardosinane-type sesquiterpenoids from the Xisha soft coral Litophyton nigrum.

Fitoterapia 2021 Apr 12:104906. Epub 2021 Apr 12.

State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, China. Electronic address:

Further chemical investigation of the Xisha soft coral Litophyton nigrum has resulted in the isolation of four new nardosinane-type sesquiterpenoids, namely linardosinenes D-G (1-4). The structures of new compounds were elucidated by extensive analyses of their spectroscopic data and by comparison with the reported data of known related ones. All compounds exhibited weak inhibitory effect against bromodomain-containing protein 4 (BRD4), a promising therapeutic target in various human diseases, at a concentration of 10 μM. Read More

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Nep1-like proteins as a target for plant pathogen control.

PLoS Pathog 2021 Apr 15;17(4):e1009477. Epub 2021 Apr 15.

Department of Molecular Biology and Nanobiotechnology, National Institute of Chemistry, Ljubljana, Slovenia.

The lack of efficient methods to control the major diseases of crops most important to agriculture leads to huge economic losses and seriously threatens global food security. Many of the most important microbial plant pathogens, including bacteria, fungi, and oomycetes, secrete necrosis- and ethylene-inducing peptide 1 (Nep1)-like proteins (NLPs), which critically contribute to the virulence and spread of the disease. NLPs are cytotoxic to eudicot plants, as they disturb the plant plasma membrane by binding to specific plant membrane sphingolipid receptors. Read More

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Specification of Zwitterionic or Non-Zwitterionic Structures of Amphoteric Compounds by Using Ionic Liquids.

Acta Chim Slov 2020 Jun;67(2):415-420

Some imidazolium-based ionic liquids were used to determine zwitterionic or non-zwitterionic structures of glycine and p-amino benzoic acid, as model amphoteric compounds, in their corresponding isoelectric point. To do this, the partitioning behaviors of both compounds between the ionic liquid and aqueous phase at different pH values were investigated. The results revealed that due to having different pH-dependent chemical structures, each compound showed different partitioning behavior. Read More

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Preparation of Quinoline-2,4-dione Functionalized 1,2,3-Triazol-4-ylmethanols, 1,2,3-Triazole-4-carbaldehydes and 1,2,3-Triazole-4-carboxylic Acids.

Acta Chim Slov 2020 Jun;67(2):421-434

(1-(2,4-Dioxo-1,2,3,4-tetrahydroquinolin-3-yl)-1H-1,2,3-triazol-4-yl)methyl acetates substituted on nitrogen atom of quinolinedione moiety with propargyl group or (1-substituted 1H-1,2,3-triazol-4-yl)methyl group, which are available from the appropriate 3-(4-hydroxymethyl-1H-1,2,3-triazol-1-yl)quinoline-2,4(1H,3H)-diones unsubstituted on quinolone nitrogen atom by the previously described procedures, were deacetylated by acidic ethanolysis. Thus obtained primary alcohols, as well as those aforenamed unsubstituted on quinolone nitrogen atom, were oxidized to aldehydes on the one hand with pyridinium chlorochromate (PCC), on the other hand with manganese dioxide, and to carboxylic acids using Jones reagent in acetone. The structures of all prepared compounds were confirmed by 1H, 13C and 15N NMR spectroscopy. Read More

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Characterization of Biomolecules with Antibiotic Activity from Endophytic Fungi Phomopsis Species.

Acta Chim Slov 2020 Jun;67(2):445-461

Recently, growing interest is devoted to investigation of bioactive secondary metabolites of endophytic fungi. Thus, as an extension to our previous achievements related to antimicrobial potential of endophytic fungi, Phomopsis species isolated from conifer needles was selected as appropriately promising natural source for drug discovery. Its dichloromethane and ethanol extracts considerably inhibited growth of Escherichia coli and Staphylococcus aureus. Read More

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Synthesis and in vitro Anticancer Activity of Novel Heterocycles Utilizing Thiophene Incorporated Thioureido Substituent as Precursors.

Acta Chim Slov 2020 Jun;67(2):560-569

Ethyl 2-(3-allylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (1) was used as a building block for synthesis of new heterocycles. Pyrimidine and thiazole moieties were achieved upon condensation of compound 1 with various reagents such as chloroacetic acid, dietyl malonate, ninhydrin, 2,3-epoxy-2,3-dihydro-1,4-naphthoquinone, and hydrazine hydrate. The structures of the newly synthesized compounds were confirmed using spectral measurements. Read More

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Synthesis of Bi-heterocyclic Sulfonamides as Tyrosinase Inhibitors: Lineweaver-Burk Plot Evaluation and Computational Ascriptions.

Acta Chim Slov 2020 Jun;67(2):403-414

The designed bi-heterocyclic sulfonamides were synthesized through a two-step protocol and their structures were ascertained by spectral techniques including IR, 1H NMR and 13C NMR along with CHN analysis. The in vitro inhibitory effects of these sulfonamides were evaluated against tyrosinase and kinetics mechanism was analyzed by Lineweaver-Burk plots. The binding modes of these molecules were ascribed through molecular docking studies. Read More

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Nine Unique Iridoids and Iridoid Glycosides From .

Front Chem 2021 29;9:657028. Epub 2021 Mar 29.

National Center for Research and Development of Edible Fungus Processing Technology, Henan University, Kaifeng, China.

is a medical and edible Chinese herb with high nutritional and medicinal value. The continuing study of its chemical constituents led to the discovery of nine unique iridoids and iridoid glycosides, including three new iridoids (-) and six previously unknown irioid glycosides (-), and one known compound (). Among them, compound was a deformed iridoid, while compounds , -, and formed a new ring in their skeletons which was uncommon in this genus. Read More

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Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.

ACS Med Chem Lett 2021 Apr 7;12(4):540-547. Epub 2021 Mar 7.

MRL, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.

A novel series of histone deacetylase (HDAC) inhibitors lacking a zinc-binding moiety has been developed and described herein. HDAC isozyme profiling and kinetic studies indicate that these inhibitors display a selectivity preference for HDACs 1, 2, 3, 10, and 11 via a rapid equilibrium mechanism, and crystal structures with HDAC2 confirm that these inhibitors do not interact with the catalytic zinc. The compounds are nonmutagenic and devoid of electrophilic and mutagenic structural elements and exhibit off-target profiles that are promising for further optimization. Read More

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2-Oxaspiro[4.5]decane and -pyrenocine derivatives from the endophytic fungus sp. PSU-H51.

Nat Prod Res 2021 Apr 14:1-10. Epub 2021 Apr 14.

Scientific Laboratory & Equipment Center, Prince of Songkla University, Surat Thani, Thailand.

One new 2-oxaspiro[4.5]decane, roussoellide, and one new pyrenocine, 2,3-dihydropyrenocine A, together with nine known compounds including known arthropsolide A, and pyrenocines A and E, were obtained from the culture broth of the endophytic fungus sp. Their structures were determined using spectroscopic data. Read More

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