Day: October 13, 2022

Chevillard, Florent; Rimmer, Helena; Betti, Cecilia; Pardon, Els; Ballet, Steven; van Hilten, Niek; Steyaert, Jan; Diederich, Wibke E.; Kolb, Peter published the artcile< Binding-Site Compatible Fragment Growing Applied to the Design of β2-Adrenergic Receptor Ligands>, Application of C10H7NOS, the main research area is beta2 adrenergic receptor ligand fragment based drug design phenylamine.

Fragment-based drug discovery is intimately linked to fragment extension approaches that can be accelerated using software for de novo design. Although computers allow for the facile generation of millions of suggestions, synthetic feasibility is however often neglected. In this study the authors computationally extended, chem. synthesized, and exptl. assayed new ligands for the β2-adrenergic receptor (β2AR) by growing fragment-sized ligands. To address the synthetic tractability issue, the authors’ in silico work-flow aims at derivatized products based on robust organic reactions. The study started from the predicted binding modes of five fragments. The authors suggested a total of eight diverse extensions that were easily synthesized, and further assays showed that four products had an improved affinity (up to 40-fold) compared to their resp. initial fragment. The described work-flow, which the authors call “”growing via merging”” and for which the key tools are available online, can improve early fragment-based drug discovery projects, making it a useful creative tool for medicinal chemists during structure-activity relationship (SAR) studies.

Journal of Medicinal Chemistry published new progress about Computer application (PINGUI toolbox web interface). 198904-53-9 belongs to class thiazole, and the molecular formula is C10H7NOS, Application of C10H7NOS.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Mandal, Subhankar P.; Mithuna; Garg, Aakriti; Sahetya, Sanjana S.; Nagendra, S. R.; Sripad, H. S.; Manjunath, Mendon Manisha; Sitaram; Soni, Mukesh; Baig, R. Nasir; Kumar, S. Vasanth; Kumar, B. R. Prashantha published the artcile< Novel rhodanines with anticancer activity: design, synthesis and CoMSIA study>, COA of Formula: C10H9NOS2, the main research area is rhodanine anticancer agent breast cancer cell QSAR.

Three different series of some novel N-substituted rhodanines were designed for anticancer activity and prepared from the corresponding dithiocarbamates. The synthesized compounds were analyzed by IR, NMR and MASS to confirm their structures. All the titled compounds were found to be of Z configuration based on NMR spectral anal. All the synthesized rhodanines were screened for in vitro anticancer activity against MCF-7 breast cancer cells at the concentration of 10 μg. The compounds showed moderate to significant cytotoxicity. Amongst them, interestingly, compounds 10, 22 and 33 with cinnamoyl substitution at the 5th position of the thiazolidine ring system showed significant activity. Further, we subjected all these compounds to a CoMSIA study to study their 3D quant. structure activity relationships (3D QSAR). The illustration about the design of novel rhodanines, synthesis, anal., activity against MCF-7 cells and SAR via CoMSIA study are reported here.

RSC Advances published new progress about Antitumor agents. 10574-69-3 belongs to class thiazole, and the molecular formula is C10H9NOS2, COA of Formula: C10H9NOS2.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Royo, Santiago; Schirmeister, Tanja; Kaiser, Marcel; Jung, Sascha; Rodriguez, Santiago; Bautista, Jose Manuel; Gonzalez, Florenci V. published the artcile< Antiprotozoal and cysteine proteases inhibitory activity of dipeptidyl enoates>, Quality Control of 171877-39-7, the main research area is antiprotozoal cysteine protease inhibitor dipeptidyl enoate derivative preparation; Chagas disease; Cysteine proteases; Inhibitors; Malaria; Sleeping sickness.

A family of dipeptidyl enoates has been prepared and tested against the parasitic cysteine proteases rhodesain, cruzain and falcipain-2 related to sleeping sickness, Chagas disease and malaria, resp. They have also been tested against human cathepsins B and L1 for selectivity. Dipeptidyl enoates resulted to be irreversible inhibitors of these enzymes. Some of the members of the family are very potent inhibitors of parasitic cysteine proteases displaying k2nd (M-1s-1) values of seven orders of magnitude. In vivo antiprotozoal testing was also performed. Inhibitors exhibited IC50 values in the micromolar range against Plasmodium falciparum, Trypanosoma brucei, Trypanosoma cruzi and even more promising lower values against Leishmania donovanii.

Bioorganic & Medicinal Chemistry published new progress about Antimalarials. 171877-39-7 belongs to class thiazole, and the molecular formula is C10H11NS2, Quality Control of 171877-39-7.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Shvets, A. A.; Mikhailovskii, A. G.; Zimakov, D. V.; Kurbatov, S. V.; Surikova, O. V. published the artcile< New ylidene derivatives of pyrrolo[2,1-α]isoquinoline-2,3-dione in the synthesis of dispiropyrrolidines>, COA of Formula: C10H9NOS2, the main research area is ylidene pyrroloisoquinolinone sarcosine paraformaldehyde three component spirocyclization; dispiro pyrrolidine preparation; spiro thiazolidine pyrrolidine pyrroloisoquinolinone preparation.

Condensation of 5,5-dimethylpyrrolo[2,1-α]isoquinoline-2,3-dione with N-benzylrhodanine afforded the corresponding 2-thiazolidin-5-ylidene derivative, which on subsequent treatment with sarcosine and (CH2O)n was converted into the dispiro compound I.

Russian Journal of Organic Chemistry published new progress about Spirocyclization. 10574-69-3 belongs to class thiazole, and the molecular formula is C10H9NOS2, COA of Formula: C10H9NOS2.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Singh, Sarangthem Joychandra; Devi, Nepram Sushuma published the artcile< Diacetoxyiodobenzene mediated oxidative dethionation of N-substituted 5-arylmethylidene rhodanines: an efficient synthesis of N-substituted 5-arylmethylidene thiazolidine-2,4-diones>, HPLC of Formula: 10574-69-3, the main research area is arylmethylidene thiazolidine dione preparation; rhodanine arylmethylidene oxidative dethionation.

A simple and efficient synthesis of N-substituted-5-arylmethylidene thiazolidine-2,4-diones I (R1 = Ph, 2-fluorophenyl, 4-methoxyphenyl, 2-furyl, etc.; R2 = CH3, C6H5CH2, CH2=CHCH2; X = S) has been developed via oxidative dethionation of N-substituted-5-arylmethylidene rhodanines I (R1 = Ph, 2-fluorophenyl, 4-methoxyphenyl, 2-furyl, etc.; R2 = CH3, C6H5CH2, CH2=CHCH2; X = O) using diacetoxyiodobenzene (DIB) in ethanol at room temperature This protocol is simple, mild and column free, and obviates the need of acids and bases, and offers a broad substrate scope.

ARKIVOC (Gainesville, FL, United States) published new progress about Aryl aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 10574-69-3 belongs to class thiazole, and the molecular formula is C10H9NOS2, HPLC of Formula: 10574-69-3.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Zhao, Xin; Li, Runfeng; Zhou, Yang; Xiao, Mengjie; Ma, Chunlong; Yang, Zhongjin; Zeng, Shaogao; Du, Qiuling; Yang, Chunguang; Jiang, Haiming; Hu, Yanmei; Wang, Kefeng; Mok, Chris Ka Pun; Sun, Ping; Dong, Jianghong; Cui, Wei; Wang, Jun; Tu, Yaoquan; Yang, Zifeng; Hu, Wenhui published the artcile< Discovery of Highly Potent Pinanamine-Based Inhibitors against Amantadine- and Oseltamivir-Resistant Influenza A Viruses>, HPLC of Formula: 1003-32-3, the main research area is preparation antiviral pinanamine derivative resistant influenza A virus.

Influenza pandemic is a constant major threat to public health caused by influenza A viruses (IAVs). IAVs are subcategorized by the surface proteins hemagglutinin (HA) and neuraminidase (NA), in which they are both essential targets for drug discovery. While it is of great concern that NA inhibitor oseltamivir resistant strains are frequently identified from human or avian influenza virus, structural and functional characterization of influenza HA has raised hopes for new antiviral therapies. In this study, we explored a structure-activity relationship (SAR) of pinanamine-based antivirals and discovered a potent inhibitor M090 against amantadine-resistant viruses, including the 2009 H1N1 pandemic strains, and oseltamivir-resistant viruses. Mechanism of action studies, particularly hemolysis inhibition, indicated that M090 targets influenza HA and it occupied a highly conserved pocket of the HA2 domain and inhibited virus-mediated membrane fusion by “”locking”” the bending state of HA2 during the conformational rearrangement process. This work provides new binding sites within the HA protein and indicates that this pocket may be a promising target for broad-spectrum anti-influenza A drug design and development.

Journal of Medicinal Chemistry published new progress about Antiviral agent resistance. 1003-32-3 belongs to class thiazole, and the molecular formula is C4H3NOS, HPLC of Formula: 1003-32-3.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Tsuboi, Katsunori; Bachovchin, Daniel A.; Speers, Anna E.; Spicer, Timothy P.; Fernandez-Vega, Virneliz; Hodder, Peter; Rosen, Hugh; Cravatt, Benjamin F. published the artcile< Potent and Selective Inhibitors of Glutathione S-Transferase Omega 1 That Impair Cancer Drug Resistance>, SDS of cas: 1003-32-3, the main research area is glutathione S transferase omega inhibitor preparation cancer drug resistance; antitumor drug resistance modulator GST omega inhibitor preparation HTS.

Glutathione S-transferases (GSTs) are a superfamily of enzymes that conjugate glutathione to a wide variety of both exogenous and endogenous compounds for biotransformation and/or removal. Glutathione S-transferase omega 1 (GSTO1) is highly expressed in human cancer cells, where it has been suggested to play a role in detoxification of chemotherapeutic agents. Selective inhibitors of GSTO1 are, however, required to test the role that this enzyme plays in cancer and other (patho)physiol. processes. With this goal in mind, we performed a fluorescence polarization activity-based protein profiling (fluopol-ABPP) high-throughput screen (HTS) with GSTO1 and the Mol. Libraries Small Mol. Repository (MLSMR) 300K+ compound library. This screen identified a class of selective and irreversible α-chloroacetamide inhibitors of GSTO1, which were optimized to generate an agent KT53 that inactivates GSTO1 with excellent in vitro (IC50 = 21 nM) and in situ (IC50 = 35 nM) potency. Cancer cells treated with KT53 show heightened sensitivity to the cytotoxic effects of cisplatin, supporting a role for GSTO1 in chemotherapy resistance.

Journal of the American Chemical Society published new progress about Antitumor agent resistance. 1003-32-3 belongs to class thiazole, and the molecular formula is C4H3NOS, SDS of cas: 1003-32-3.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Valente, Sergio; Mellini, Paolo; Spallotta, Francesco; Carafa, Vincenzo; Nebbioso, Angela; Polletta, Lucia; Carnevale, Ilaria; Saladini, Serena; Trisciuoglio, Daniela; Gabellini, Chiara; Tardugno, Maria; Zwergel, Clemens; Cencioni, Chiara; Atlante, Sandra; Moniot, Sebastien; Steegborn, Clemens; Budriesi, Roberta; Tafani, Marco; Del Bufalo, Donatella; Altucci, Lucia; Gaetano, Carlo; Mai, Antonello published the artcile< 1,4-Dihydropyridines Active on the SIRT1/AMPK Pathway Ameliorate Skin Repair and Mitochondrial Function and Exhibit Inhibition of Proliferation in Cancer Cells>, Computed Properties of 1003-32-3, the main research area is preparation dihydropyridine sirtuin AMPK antitumor neoplasm.

Modulators of sirtuins are considered promising therapeutic targets for the treatment of cancer, cardiovascular, metabolic, inflammatory, and neurodegenerative diseases. Here we prepared new 1,4-dihydropyridines (DHPs) bearing changes at the C2/C6, C3/C5, C4, or N1 position. Tested with the SIRTainty procedure, some of them displayed increased SIRT1 activation with respect to the prototype 3a, high NO release in HaCat cells, and ameliorated skin repair in a mouse model of wound healing. In C2C12 myoblasts, two of them improved mitochondrial d. and functions. All the effects were reverted by coadministration of compound C (9), an AMPK inhibitor, or of EX-527 (10), a SIRT1 inhibitor, highlighting the involvement of the SIRT1/AMPK pathway in the action of DHPs. Finally, tested in a panel of cancer cells, the water-soluble form of 3a, compound 8, displayed antiproliferative effects in the range of 8-35 μM and increased H4K16 deacetylation, suggesting a possible role for SIRT1 activators in cancer therapy.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 1003-32-3 belongs to class thiazole, and the molecular formula is C4H3NOS, Computed Properties of 1003-32-3.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Aursnes, M.; Tungen, J. E.; Vik, A.; Dalli, J.; Hansen, T. V. published the artcile< Stereoselective synthesis of protectin D1: a potent anti-inflammatory and proresolving lipid mediator>, Related Products of 171877-39-7, the main research area is protectin D1 stereoselective synthesis antiinflammatory proresolving lipid mediator; Wittig reaction Evans Aldol hydrogenation Lindlar catalyst chiral auxiliary.

A convergent stereoselective synthesis of the potent anti-inflammatory, proresolving and neuroprotective lipid mediator protectin D1 has been achieved in 15% yield over eight steps. The key features were a stereocontrolled Evans-aldol reaction with Nagao’s chiral auxiliary and a highly selective Lindlar reduction of internal alkyne (I) , allowing the sensitive conjugated E,E,Z-triene to be introduced late in the preparation of protectin D1. The UV and LC/MS-MS data of synthetic protectin D1 matched those obtained from endogenously produced material.

Organic & Biomolecular Chemistry published new progress about Aldol addition, stereoselective. 171877-39-7 belongs to class thiazole, and the molecular formula is C10H11NS2, Related Products of 171877-39-7.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica

Moghimi, S.; Heravi, M. M.; Oskooie, H. A.; Beheshtiha, Y. S. published the artcile< A novel un-catalyzed and solvent-free method for the synthesis of 2-thioxothiazolidin-4-ones>, Category: thiazole, the main research area is rhodanine preparation catalyst solvent free; primary amine carbon disulfide chloroacetyl chloride multicomponent re??action.

An easy and highly efficient one-pot, three-component synthesis of rhodanines was reported. The reaction of primary amines, carbon disulfide and chloroacetyl chloride proceeded in the absence of solvent and catalyst affording 2-thioxothiazolidin-4-ones in good to excellent yields.

Scientia Iranica, Transaction C: Chemistry, Chemical Engineering published new progress about Primary amines Role: RCT (Reactant), RACT (Reactant or Reagent). 10574-69-3 belongs to class thiazole, and the molecular formula is C10H9NOS2, Category: thiazole.

Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica