Day: November 28, 2022

Mizutani, Miho Y. published the artcilePrediction of ligand binding affinity using a multiple-conformations-multiple-protonation scheme: application to estrogen receptor α, Formula: C28H18O4, the publication is Chemical & Pharmaceutical Bulletin (2012), 60(2), 183-194, database is CAplus and MEDLINE.

A fast method that can predict the binding affinities of chems. to a target protein with a high degree of accuracy will be very useful in drug design and regulatory science. We have been developing a scoring function for affinity prediction, which can be applied to extensive protein systems, and also trying to generate a prediction scheme that specializes in each target protein, with as high a predictive power as possible. In this study, we have constructed a prediction scheme with target-specific scores for estimating ligand-binding affinities to human estrogen receptor α (ERα), considering the major conformational change between agonist- and antagonist-bound forms and the change in protonation states of histidine at the ligand-binding site. The generated scheme calibrated with fewer training compounds (23 for the agonist-bound form, 17 for the antagonist-bound form) demonstrated good predictive power (a predictive r² of 0.83 for 154 validation compounds); this was also true for compounds with frameworks that were quite different from those of the training compounds Our prediction scheme will be useful in drug development targeting ERα and in primary screening of endocrine disruptors, and provides a successful method of affinity prediction considering the major conformational changes in a protein.

Chemical & Pharmaceutical Bulletin published new progress about 596-01-0. 596-01-0 belongs to benzofurans, auxiliary class Benzofuran,Naphthalene,Alcohol,Ester, name is 3,3-Bis(4-hydroxynaphthalen-1-yl)isobenzofuran-1(3H)-one, and the molecular formula is C28H18O4, Formula: C28H18O4.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Ristivojevic, Petar M. published the artcileHigh-performance thin-layer chromatography/bioautography and liquid chromatography-mass spectrometry hyphenated with chemometrics for the quality assessment of Morus alba samples, Formula: C14H10O4, the publication is Journal of Chromatography A (2019), 190-198, database is CAplus and MEDLINE.

Quality control is a crucial step in the production of effective and safe herbal remedies. The aim of this study was to develop a new, simple, and high throughput procedure for the quality assessment of herbal drugs using a high-performance thin-layer chromatog. (HPTLC)/bioautog. and UPLC-MS/MS approach combined with chemometrics. This was exemplarily shown for Morus alba L. root bark (sang bai pi; SBP). Bioautog. assays were developed for the identification of constituents with radical scavenging (DPPH assay) and antimicrobial activities (Bacillus subtilis, Escherichia coli) of 18 different M. alba samples, which was supported by UPLC-MS/MS anal. Further, the combination of bioautog. and chemometrics identified those samples with the most bioactive constituents. Plant materials collected from Serbia (11 samples) showed higher both radical scavenging and antimicrobial activities compared to samples provided from China (7 samples). Principal component anal. (PCA) confirmed the discrimination of geog. different samples and recognized their main markers responsible for differences between Serbian and Chinese samples. Most importantly for quality assessment, the combined HPTLC/bioautog. and UPLC-MS/MS approach not only allowed for a fast chem. profiling of the investigated samples and their unambiguous identification, but also for the disclosure of major and minor bioactive constituents present in SBP.

Journal of Chromatography A published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, Formula: C14H10O4.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Culenova, Marie published the artcileMultiple In vitro biological effects of phenolic compounds from Morus alba root bark, Application In Synthesis of 56317-21-6, the publication is Journal of Ethnopharmacology (2020), 112296, database is CAplus and MEDLINE.

Morus alba L. is used in traditional Chinese medicine for the treatment of various diseases, including bacterial infections and inflammation. As a rich source of phenolic compounds, the plant is an object of many phytochem. and pharmacol. studies. The aim of the study was to isolate and evaluate possible parallel antiviral, antibacterial, and anti-inflammatory activities of phenolic mulberry compounds Extensive chromatog. separation of mulberry root bark extract and in vitro biol. screening of 26 constituents identified promising candidates for further pharmacol. research. Selected compounds were screened for anti-infective and anti-inflammatory activities. Antiviral activity was determined by the plaque number reduction assay and by the titer reduction assay, antibacterial using broth microdilution method, and anti-inflammatory activity using COX Colorimetric inhibitor screening assay kit. One compound was evaluated in vivo in carrageenan-induced paw-edema in mice. Five prenylated compounds 1, 2, 8, 9, and 11, together with a simple phenolic ester 13, exhibited inhibitory activity against the replication of herpes simplex virus 1 (HSV-1) or herpes simplex virus 2 (HSV-2), with IC₅₀ values ranging from 0.64 to 1.93 μg/mL, and EC₅₀ values 0.93 and 1.61 μg/mL. Mol. docking studies demonstrated the effects of the active compounds by targeting HSV-1 DNA polymerase and HSV-2 protease. In antibacterial assay, compounds 1, 4, 11, and 17 diminished the growth of all of the Gram-pos. strains tested, with MIC values of 1-16 μg/mL. The anti-inflammatory ability of several compounds to inhibit cyclooxygenase 2 (COX-2) was tested in vitro, and compound 16 displayed greater activity than the indomethacin, pos. control. Mulberrofuran B (11) showed anti-inflammatory activity in vivo against carrageenan-induced paw-edema in mice. Exptl. investigation showed promising antiviral, antibacterial, and/or anti-inflammatory activities of the phenolic mulberry constituents, often with multiple inhibitory effects that might be used as a potential source of new medicine.

Journal of Ethnopharmacology published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, Application In Synthesis of 56317-21-6.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Luo, Juan published the artcileSeparation of phenols from ramulus mori by high-speed counter-current chromatography, Related Products of benzofurans, the publication is Tianran Chanwu Yanjiu Yu Kaifa (2012), 24(4), 486-489, database is CAplus.

A new method was developed for the separation and purification of phenols by high-speed counter-current chromatog.(HSCCC) from extract of Ramulus mori. The separation condition was determined as follows: n-hexane: Et acetate: methanol: water(1:1:1:2, volume/volume) as the solvent system, the upper phase as the stationary phase, the lower phase as the mobile phase, 2.0 mL/min of flow-rate, 900 rpm of rotation speed, and 75 mg of injection amount Trans-oxyresveratrol(25.2 mg), trans-resveratrol(7.4 mg), and moracin M(29.1 mg) were obtained and identified by HPLC, MS, ¹H and ¹³C NMR. It indicates that HSCCC can be used for separating the active compounds of Ramulus mori efficiently and exhibits many advantages compared with the column chromatog. method.

Tianran Chanwu Yanjiu Yu Kaifa published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, Related Products of benzofurans.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Hong, Seung Youn published the artcileIr(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by Ligand Participation, Computed Properties of 69626-75-1, the publication is Journal of the American Chemical Society (2018), 140(39), 12359-12363, database is CAplus and MEDLINE.

Described herein is the application of a strategy of ligand participation for the Ir-catalyzed imido transfer into alkynes. On the basis of a stoichiometric [3 + 2] cycloaddition of Cp*Ir(III)(κ²-N,O-chelate) with alkynyl dioxazolone, a catalytic haloamidation was developed for the first time by employing [Cp*IrCl₂]₂ precatalyst and NaX salts (X = Cl or Br) as practical halide sources to furnish synthetically versatile Z-(halovinyl)lactams, e.g. I (R = cyclopropyl, 1-cyclohexenyl, Ph, 4-MeOC₆H₄, 2-benzothienyl, PhCC, etc.), from alkynyl dioxazolones, e.g. II, with excellent stereoselectivity.

Journal of the American Chemical Society published new progress about 69626-75-1. 69626-75-1 belongs to benzofurans, auxiliary class Iodide,Benzofuran, name is 2-Iodobenzofuran, and the molecular formula is C8H5IO, Computed Properties of 69626-75-1.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Hosoi, Kazuo published the artcileEffects of pH indicators on various activities of chromatophores of Rhodospirillum rubrum, Recommanded Product: 3,3-Bis(4-hydroxynaphthalen-1-yl)isobenzofuran-1(3H)-one, the publication is Journal of Biochemistry (1975), 78(6), 1331-46, database is CAplus and MEDLINE.

The effects of pH indicators on activities for ATP [56-65-5] formation in the light, ATP hydrolysis in the dark, and ATP-inorganic phosphate (Pi) exchange in the dark were examined with chromatophores from R. rubrum. Of 31 pH indicators tested, 11 (metanil yellow [587-98-4], 2,4-dinitrophenol [51-28-5], ethyl orange [13545-67-0], bromocresol green [76-60-8], resazurin [550-82-3], neutral red [553-24-2], bromthymol blue [76-59-5], α-naphtholphthalein [596-01-0], o-cresolphthalein [596-27-0], phenolphthalein [77-09-8], and alizarin yellow G [584-42-9]) almost completely inhibited the activities for ATP formation and ATP-Pi exchange at concentrations of 1mM. Of the 11 pH indicators, those other than α-naphtholphthalein, o-cresolphthalein and phenolphthalein, when assayed at appropriate concentrations, inhibited ATP-Pi exchange, but not ATP hydrolysis. In ATP-Pi exchange, these 8 pH indicators were competitive against Pi, and noncompetitive against ATP. The remaining 3 pH indicators were noncompetitive against either Pi or ATP, when assayed at concentrations of the dyes that inhibited both activities. No correlation was found between the amounts of the indicators bound with chromatophores and the extents of their inhibition of either ATP formation or ATP-Pi exchange. Ethyl orange (pKa = 4.1) and 2,4-dinitrophenol (pKa = 3.9) stimulated ATP hydrolysis to the greatest extent. The latter dye was hardly bound with chromatophores. The stimulatory effects of pH indicators on ATP hydrolysis were hardly affected by extraction of quinones from chromatophores. Most of the pH indicators stimulated both succinate-cytochrome c2 reductase [9028-10-8] and NADH-cytochrome c2 reductase [9027-14-9] activities in the dark. The mechanism of uncoupling of the electron transfer system and the phosphorylation system by pH indicators and the mechanism of the coupling are discussed.

Journal of Biochemistry published new progress about 596-01-0. 596-01-0 belongs to benzofurans, auxiliary class Benzofuran,Naphthalene,Alcohol,Ester, name is 3,3-Bis(4-hydroxynaphthalen-1-yl)isobenzofuran-1(3H)-one, and the molecular formula is C28H18O4, Recommanded Product: 3,3-Bis(4-hydroxynaphthalen-1-yl)isobenzofuran-1(3H)-one.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Kryska, Anna published the artcileImproved, acid-catalyzed iodinating procedures for activated aromatics with (diacetoxyiodo)benzene as the oxidant, Application of 2-Iodobenzofuran, the publication is Journal of Chemical Research, Synopses (1999), 590-591, 2501-2517, database is CAplus.

Activated aromatics are effectively converted, at room temperature and within 15 min, into the corresponding mono-, di- or tri-iodinated products in anhydrous I₂-PhI(OAc)₂-AcOH-Ac₂O systems, acidified with catalytic amounts of concentrate H₂SO₄.

Journal of Chemical Research, Synopses published new progress about 69626-75-1. 69626-75-1 belongs to benzofurans, auxiliary class Iodide,Benzofuran, name is 2-Iodobenzofuran, and the molecular formula is C8H5IO, Application of 2-Iodobenzofuran.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Kushwaha, Pragya published the artcileIdentification of new BACE1 inhibitors for treating Alzheimer’s disease, Synthetic Route of 56317-21-6, the publication is Journal of Molecular Modeling (2021), 27(2), 58, database is CAplus and MEDLINE.

Alzheimers disease (AD) is a type of brain disorder, wherein a person experiences gradual memory loss, state of confusion, hallucination, agitation, and personality change. AD is marked by the presence of extracellular amyloid plaques and intracellular neurofibrillary tangles (NFTs) and synaptic losses. Increased cases of AD in recent times created a dire need to discover or identify chem. compounds that can cease the development of AD. This study focuses on finding potential drug mol.(s) active against β-secretase, also known as β-site amyloid precursor protein cleaving enzyme 1 (BACE1). Clustering anal. followed by phylogenetic studies on microarray datasets retrieved from GEO browser showed that BACE1 gene has genetic relatedness with the RCAN1 gene. A ligand library comprising 60 natural compounds retrieved from literature and 25 synthetic compounds collected from DrugBank were screened. Further, 350 analogs of potential parent compounds were added to the library for the docking purposes. Mol. docking studies identified 11-oxotigogenin as the best ligand mol. The compound showed the binding affinity of – 11.1 Kcal/mol and forms three hydrogen bonds with Trp124, Ile174, and Arg176. The protein-ligand complex was subjected to 25 ns mol. dynamics simulation and the potential energy of the complex was found to be – 1.24579e+06 Kcal/mol. In this study, 11-oxotigogenin has shown promising results against BACE1, which is a leading cause of AD, hence warrants for in vitro and in vivo validation of the same. In addition, in silico identification of 11-oxotigogenin as a potential anti-AD compound paves the way for designing of chem. scaffolds to discover more potent BACE1 inhibitors.

Journal of Molecular Modeling published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, Synthetic Route of 56317-21-6.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Arung, Enos Tangke published the artcileArtocarpus plants as a potential source of skin whitening agents, HPLC of Formula: 56317-21-6, the publication is Natural Product Communications (2011), 6(9), 1397-1402, database is CAplus.

Artocarpus plants were a focus of constant attention due to the potential for skin whitening agents. In the in vitro experiment, compounds from the Artocarpus plants, such as artocarpanone, norartocarpetin, artocarpesin, artogomezianol, andalasin, artocarbene, and chlorophorin showed tyrosinase inhibitory activity. Structure-activity investigations revealed that the 4-substituted resorcinol moiety in these compounds was responsible for their potent inhibitory activities on tyrosinase. In the in vitro assay, using B16 melanoma cells, the prenylated polyphenols isolated from Artocarpus plants, such as artocarpin, cudraflavone C, 6-prenylapigenin, kuwanon C, norartocarpin, albanin A, cudraflavone B, and brosimone I showed potent inhibitory activity on melanin formation. Structure-activity investigations revealed that the introduction of an isoprenoid moiety to a non-isoprenoid-substituted polyphenol enhanced the inhibitory activity of melanin production in B16 melanoma cells. In the in vivo investigation, the extract of the wood of Artocarpus incisus and a representative isolated compound from it, artocarpin had a lightening effect on the skin of guinea pigs’ backs. Other in vivo experiments using human volunteers have shown that water extract of Artocarpus lakoocha reduced the melanin formation in the skin of volunteers. These results indicate that the extracts of Artocarpus plants are potential sources for skin whitening agents.

Natural Product Communications published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, HPLC of Formula: 56317-21-6.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem

Guo, Zhengwei published the artcileSynthesis of reversible PAD4 inhibitors via copper-catalyzed C-H arylation of benzimidazole, Formula: C8H5IO, the publication is Science China: Chemistry (2019), 62(5), 592-596, database is CAplus.

A Cu-catalyzed C-H arylation reaction of N-heteroarene I [R = H; R¹ = H₃CO] has been applied to the synthesis of complex non-covalent PAD4 inhibitors I [R = 1-benzyl-1H-indol-2-yl, naphthalen-2-yl, pyrazin-2-yl, etc.; R¹ = (3S,4R)-3-amino-4-hydroxypiperidin-1-yl] bearing a bi-heteroaryl pharmacophore. This strategy access various analogs of C₂-aryl substituted benzimidazoles I [R¹ = OH, H₃CO] from a common benzimidazole core I [R = H; R¹ = H₃CO] and easily accessible aryl iodides RI. Preliminary SAR studies revealed that the indole motif of GSK-484 is critical to its activity. Replacing the N-cyclopropylmethyl group to N-benzyl group on the indole ring of GSK-484 resulted in more than 5-fold increase in cell killing efficacy against 4T1 cell line.

Science China: Chemistry published new progress about 69626-75-1. 69626-75-1 belongs to benzofurans, auxiliary class Iodide,Benzofuran, name is 2-Iodobenzofuran, and the molecular formula is C8H5IO, Formula: C8H5IO.

Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem