Day: September 30, 2021

HPLC of Formula: C8H8O2. Authors Ma, LN; Zhou, H; Kong, XG; Li, ZH; Duan, HH in AMER CHEMICAL SOC published article about in [Ma, Lina; Kong, Xianggui; Li, Zhenhua] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China; [Zhou, Hua; Duan, Haohong] Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China in 2021, Cited 79. The Name is 4-Methoxybenzaldehyde. Through research, I have a further understanding and discovery of 123-11-5

Lignin presents as a renewable aromatic resource for value-added chemical production. However, it remains challenging to cleavage C-C bonds in lignin under ambient conditions. Electrochemical oxidation as a renewable energy technology presents an attractive alternative to traditional processes. Herein, we report an efficient electrocatalytic strategy for C-alpha-C-beta bond cleavage of the beta-O-4 linkage in lignin model compounds at room temperature with platinum as the anode and tert-butyl hydroperoxides (t-BuOOH in water, 70% aq soln) as the oxidants, exhibiting high yields for the aromatic aldehydes and phenols. This electrocatalytic strategy is demonstrated to be highly selective for the transformation of a broad selection of lignin model dimers, polymeric compound, and even real lignin into the desired aromatic aldehydes. Mechanistic studies indicate that the reaction may proceed via a C-beta radical process involving a peroxide intermediate. This work opens up opportunities in electrocatalysis to selectively break C-alpha-C-beta bonds and transform lignin to valuable chemicals under ambient conditions by using renewable electricity.

HPLC of Formula: C8H8O2. About 4-Methoxybenzaldehyde, If you have any questions, you can contact Ma, LN; Zhou, H; Kong, XG; Li, ZH; Duan, HH or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

An article Novel Pyrazoloquinolin-2-ones: Design, synthesis, docking studies, and biological evaluation as antiproliferative EGFR-TK inhibitors WOS:000479184600037 published article about FACTOR RECEPTOR KINASE; SUBSTITUTED QUINOLINONES; PYRAZOLE DERIVATIVES; POTENTIAL ANTICANCER; ERLOTINIB; CANCER; CRIZOTINIB; CHEMISTRY; ASSAY in [Elbastawesy, Mohammed A., I; Ramadan, Mohamed] Al Azhar Univ, Fac Pharm, Dept Pharmaceut Organ Chem, Assiut 71524, Egypt; [Aly, Ashraf A.] Menia Univ, Fac Sci, Dept Chem, Al Minya 61519, Egypt; [Elshaier, Yaseen A. M. M.] Univ Sadat City, Fac Pharm, Dept Organ & Med Chem, Menoufia 32958, Egypt; [Youssif, Bahaa G. M.] Assiut Univ, Fac Pharm, Dept Pharmaceut Organ Chem, Assiut 71526, Egypt; [Brown, Alan B.] Florida Inst Technol, Program Chem, Melbourne, FL 32901 USA; [Abuo-Rahma, Gamal El-Din A.] Menia Univ, Fac Pharm, Dept Med Chem, Al Minya 61519, Egypt in 2019, Cited 50. The Name is 4-Hydroxyquinolin-2(1H)-one. Through research, I have a further understanding and discovery of 86-95-3. Formula: C9H7NO2

Two new series of diethyl 2-[2-(substituted-2-oxo-1,2-dihydroquinolin-4-yl)hydrazono]-succinates 6a-g and 1-(2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazoles 7a-f have been designed and synthesized. The structures of the synthesized compounds were proved by IR, mass, NMR (2D) spectra and elemental analyses. The target compounds were evaluated for their in vitro cytotoxic activity against 60 cancer cell lines according to NCI protocol. Consequently, seven compounds were further examined against the most sensitive cell lines, leukemia CCRFCEM, and MOLT-4. 5-Amino-1-(6-bromo-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-3,4-dicarbonitrile (7f) was the most active product, with IC50= 1.35 uM and 2.42 uM against MOLT-4 and CCRF-CEM, respectively. Also, it showed a remarkable inhibitory activity compared to erlotinib on the EGFR TK with IC50 = 247.14 nM and 208.42 nM, respectively. Cell cycle analysis of MOLT-4 cells treated with 7f showed cell cycle arrest at G2/M phase (supported by Caspases, BAX and Bcl-2 studies) with a significant pro-apoptotic activity as indicated by annexin V-FITC staining. Moreover, the docking study indicated that both the pyrazole moiety and the quinolin-2-one ring showed good fitting into EGFR (PDB code: 1M17). In order to interpret SAR of the designed compounds, and provide a basis for further optimization, molecular docking of the synthesized compounds to known EGFR inhibitors was performed. The study illustrated the effect of several factors on the compounds’ activity.

About 4-Hydroxyquinolin-2(1H)-one, If you have any questions, you can contact Elbastawesy, MAI; Aly, AA; Ramadan, M; Elshaier, YAMM; Youssif, BGM; Brown, AB; Abuo-Rahma, GEDA or concate me.. Formula: C9H7NO2

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

SDS of cas: 100-51-6. Xie, S; Lei, YJ; Wang, YJ; Wang, XQ; Ren, RH; Zhang, ZW in [Xie, Sha; Lei, Yujuan; Wang, Yanjun; Wang, Xueqiu; Ren, Ruihua; Zhang, Zhenwen] Northwest A&F Univ, Coll Enol, 22 Xinong Rd, Yangling 712100, Shaanxi, Peoples R China; [Zhang, Zhenwen] Shaanxi Engn Res Ctr Vitiviniculture, Yangling 712100, Shaanxi, Peoples R China published Influence of continental climates on the volatile profile of Cabernet Sauvignon grapes from five Chinese viticulture regions in 2019, Cited 30. The Name is Benzyl Alcohol. Through research, I have a further understanding and discovery of 100-51-6.

Most Chinese viticulture regions feature a continental monsoon climate with hot-wet summers and dry-cold winters, giving grapes markedly different growing environments compared to the Mediterranean or oceanic climates. This study investigated the influence of continental climates on the volatile compounds of Vitis vinifera L. cv. Cabernet Sauvignon from five Chinese viticulture regions and the relationship between meteorological metrics and volatile concentrations in the 2014 and 2015 vintages. Grape berries from the climatically similar Wujiaqu (WJQ) and Yuquanying (YQY) regions had similar 6/9-carbon (C6/C9) compound and norisoprenoid contents. Berries from the Yantai (YT) and Jingyang (JY) regions with higher temperature and humidity had higher norisoprenoid contents than those from WJQ and YQY regions. Hierarchical clustering analysis showed that the vintage effect on grape volatile profiles prevailed over the regional effect. Grape berries from climatically similar WJQ and YQY regions exhibited similar volatile profiles and from the Deqin(DQ) region with a specific terroir showed significantly different volatile profiles from those of other regions. Pearson correlation analysis showed that (E)-beta-damascenone, beta-ionone, hexanal, 2-hexanol, (Z)-3-hexenol and (E)-2-hexenol were closely associated with minimum and maximum temperature, average relative humidity, sunshine duration and frost-free days, suggesting that these compounds might comprise a signature for distinguishing the volatile profiles of grape berries from different regions. This study would enhance our understanding of grape responses to continental monsoon climate through the accumulation of volatiles.

SDS of cas: 100-51-6. About Benzyl Alcohol, If you have any questions, you can contact Xie, S; Lei, YJ; Wang, YJ; Wang, XQ; Ren, RH; Zhang, ZW or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

El-Hawary, SS; Mohammed, R; El-Din, ME; Hassan, HM; Ali, ZY; Rateb, ME; El Naggar, EB; Othman, EM; Abdelmohsen, UR in [El-Hawary, Seham S.] Cairo Univ, Fac Pharm, Dept Pharmacognosy, Cairo, Egypt; [Mohammed, Rabab; Hassan, Hossam M.] Beni Suef Univ, Fac Pharm, Dept Pharmacognosy, Bani Suwayf, Egypt; [El-Din, Marwa Emad; Hassan, Hossam M.] Nahda Univ, Fac Pharm, Dept Pharmacognosy, Bani Suwayf, Egypt; [Ali, Zeinab Y.] Egyptian Drug Author EDA, Dept Biochem, Giza 12553, Egypt; [Ali, Zeinab Y.] Natl Org Drug Control & Res NODCAR, Giza 12553, Egypt; [Rateb, Mostafa E.] Univ West Scotland, Sch Comp Engn & Phys Sci, Paisley PA1 2BE, Renfrew, Scotland; [El Naggar, El Moataz Bellah] Damanhur Univ, Fac Pharm, Dept Pharmacognosy, Elbehira 22511, Egypt; [Othman, Eman M.] Minia Univ, Fac Pharm, Dept Biochem, Al Minya 61519, Egypt; [Othman, Eman M.] Univ Wurzburg, Bioctr, Dept Bioinformat, Wurzburg, Germany; [Abdelmohsen, Usama Ramadan] Deraya Univ, Fac Pharm, Dept Pharmacognosy, New Minia 61111, Minia, Egypt; [Abdelmohsen, Usama Ramadan] Minia Univ, Fac Pharm, Dept Pharmacognosy, Al Minya 61519, Egypt published Comparative phytochemical analysis of five Egyptian strawberry cultivars (Fragaria x ananassa Duch.) and antidiabetic potential of Festival and Red Merlin cultivars in 2021.0, Cited 70.0. Formula: C8H8O2. The Name is 4-Methoxybenzaldehyde. Through research, I have a further understanding and discovery of 123-11-5.

This work aims to explore the differences in phytochemical composition and biological properties of five strawberry hybrids (Fragaria x ananassa Duch.), and highlights the non-edible part (byproduct) as a source of self-remedy natural herb along with fruits. HPLC/DAD/HRESIMS technique was used in the dereplication of ten ethanolic extracts of five strawberry cultivars leaves and fruits (Festival, Red Merlin, Suzana, Tamar and Winter Dawn). Total phenolic and total flavonoid contents were established using Folin-Ciocalteu and aluminum chloride colorimetric assays, respectively. Ethanolic extracts of leaves and fruits from Festival and Red Merlin cultivars were selected to investigate their anti-hyperglycemic activity using streptozotocin-induced diabetic rats. Oxidative stress markers, lipid profile and kidney and liver function tests were assessed. The results revealed different chemical profiles of ten samples with the identification of 37 metabolites, represented mainly as flavonoids and phenolic acid derivatives. Phytochemical investigation resulted in the isolation of seven known phenolic compounds; quercetin, kaempferol, p-coumaric acid, p-tyrosol, methyl gallate, trans-tiliroside and eutigoside A. Suzana cultivar was the richest cultivar with flavonoids and total phenolics except for the total flavonoid content in leaves referred to Festival cultivar. Ethanolic extract of leaves, especially Festival cultivar was the most bioactive one. The results established the role of strawberry leaves along with fruits as an antioxidant and hypoglycemic natural remedy.

Formula: C8H8O2. About 4-Methoxybenzaldehyde, If you have any questions, you can contact El-Hawary, SS; Mohammed, R; El-Din, ME; Hassan, HM; Ali, ZY; Rateb, ME; El Naggar, EB; Othman, EM; Abdelmohsen, UR or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Recently I am researching about CYCLOADDITION; ARYLATION; CONSTRUCTION; REACTIVITY; EPOXYETHER; MECHANISM; ENAMIDES; ARYL, Saw an article supported by the Swiss National Science Foundation (SNSF)Swiss National Science Foundation (SNSF) [200020182798]; EPFL. Recommanded Product: m-Methoxyphenol. Published in WILEY-V C H VERLAG GMBH in WEINHEIM ,Authors: Declas, N; Waser, J. The CAS is 150-19-6. Through research, I have a further understanding and discovery of m-Methoxyphenol

We report an Umpolung strategy of enol ethers to generate oxy-allyl cation equivalents based on the use of hypervalent iodine reagents. Under mild basic conditions, the addition of nucleophiles to aryloxy-substituted vinylbenziodoxolone (VBX) reagents, easily available in two steps from silyl alkynes, resulted in the stereoselective formation of substituted aryl enol ethers. The reaction was most efficient with phenols as nucleophiles, but preliminary results were also achieved for C- and N- nucleophiles. In absence of external nucleophiles, the 2-iodobenzoate group of the reagent was transferred. The obtained aryl enol ethers could then be transformed into alpha-difunctionalized ketones by oxidation. The described allyl cation-like reactivity contrast with the well-established vinyl-cation behavior of alkenyl iodonium salts.

About m-Methoxyphenol, If you have any questions, you can contact Declas, N; Waser, J or concate me.. Recommanded Product: m-Methoxyphenol

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Product Details of 99-93-4. Recently I am researching about DISCOVERY; DESIGN; POTENT; STAPHYLOCOCCI; OPTIMIZATION; IV, Saw an article supported by the National Research Centre (NRC) – Cairo – EgyptNational Research Centre (NRC) [AR110218]. Published in ACADEMIC PRESS INC ELSEVIER SCIENCE in SAN DIEGO ,Authors: Ghannam, IAY; Abd El-Meguid, EA; Ali, IH; Sheir, DH; El Kerdawy, AM. The CAS is 99-93-4. Through research, I have a further understanding and discovery of 4′-Hydroxyacetophenone

A series of new 2-arylbenzothiazole derivatives (4, 5, 6a-j, 7a-i and 8a,b) was synthesized and tested for their antimicrobial activity against different Gram-positive, Gram-negative bacteria and yeast using ciprofloxacin and fluconazole as positive controls for the antibacterial and antifungal activities, respectively. The target compounds showed stronger inhibitory activity against Gram-negative than Gram-positive bacteria. The minimum inhibitory concentration (MIC) values were determined for those compounds showed zone of inhibition >= 13 mm. Based on the MIC values for the tested compounds against E. coli, compounds (4, 5, 6c, 6d, 6g, 6i, 6j, 7b, 7c, 7g and 8a) were selected and tested for their E. coli gyrase inhibitory activity. The tested compounds showed moderate inhibitory activity against E. coli gyrase. Compounds 5, 6c, 6i, 6j and 7b displayed high inhibitory activity against E. coli gyrase with IC50 values below 10 mu M, however, they were less active than ciprofloxacin (E. coli gyrase IC50 = 1.14 mu M). The p-hydroxy-m-methoxy benzothiazole analogue 6c was the most active tested compound (E. coli gyrase IC50 = 4.85 mu M). Quantitative structure-activity relationship (QSAR) study was also implemented for the newly synthesized compounds. The QSAR study indicated that the structural feature that governs the anti-microbial activity for the newly synthesized benzothiazole derivatives is their structural hydrophilic-lipophilic balance what agrees with the chemical intuition where this balance governs their cellular absorption and so their antimicrobial activity. Molecular docking showed that the newly synthesized compounds possess the required structural feature for E. coli gyrase B inhibition through interaction with the key amino acids Asp73 and Gly77.

Product Details of 99-93-4. About 4′-Hydroxyacetophenone, If you have any questions, you can contact Ghannam, IAY; Abd El-Meguid, EA; Ali, IH; Sheir, DH; El Kerdawy, AM or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

HPLC of Formula: C5H8O2. Madge, I; Gehling, M; Schone, C; Winterhalter, P; These, A in [Maedge, Inga; Gehling, Matthias; Schoene, Cindy; These, Anja] German Fed Inst Risk Assessment, Dept Safety Food Chain, Max Dohrn Str 8-10, D-10589 Berlin, Germany; [Maedge, Inga; Winterhalter, Peter] Tech Univ Carolo Wilhelmina Braunschweig, Inst Food Chem, Braunschweig, Germany published Pyrrolizidine alkaloid profiling of four Boraginaceae species from Northern Germany and implications for the analytical scope proposed for monitoring of maximum levels in 2020, Cited 64. The Name is (E)-2-Methylbut-2-enoic acid. Through research, I have a further understanding and discovery of 80-59-1.

Pyrrolizidine alkaloids (PAs) and their corresponding N-oxides (PANOs) have been determined in food and feed at levels relevant for consumer health. More than 660 different PAs have been detected, but few are available as reference substances for analytical demands. In the context of the European legislation on maximum levels of PAs in food products, a defined analytical scope of 21 PAs for determination has been suggested. An expansion of the scope from 21 to 35 PAs, including 14 structural isomers, is currently under discussion. In the present study, a target screening method was established for a comprehensive characterisation of PA profiles of the species Echium vulgare, Heliotropium europaeum, Cynoglossum officinale and Symphytum spp. to assess whether an expansion of the analytical scope is required to quantitatively cover the total PA contents of Boraginaceae species. The scope of the method comprised known and unknown PAs previously screened and confirmed in the respective plant extracts. A total of 176 PAs and PANOs were detected. The toxic 1,2-unsaturated PAs represent the predominant PA type with about 98% of the mean total content. This PA profiling demonstrates that an expansion of the scope from 21 to 35 PAs is required to adequately cover the mean total PA contents of Cynoglossum officinale and H. europaeum, whereas in the case of Symphytum spp. and Echium vulgare an expansion would not be necessary.

About (E)-2-Methylbut-2-enoic acid, If you have any questions, you can contact Madge, I; Gehling, M; Schone, C; Winterhalter, P; These, A or concate me.. HPLC of Formula: C5H8O2

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

In 2020.0 J AM CHEM SOC published article about CROSS-COUPLING REACTIONS; UNACTIVATED ALKENES; AMINO-ACIDS; HYDROCARBOFUNCTIONALIZATION; PHOSPHONATES; PALLADIUM; ARYLATION; REAGENTS; LIGANDS in [He, Shi-Jiang; Wang, Jia-Wang; Li, Yan; Xu, Zhe-Yuan; Wang, Xiao-Xu; Lu, Xi; Fu, Yao] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, CAS Key Lab Urban Pollutant Convers, iChEM,Anhui Prov Key Lab Biomass Clean Energy, Hefei 230026, Peoples R China in 2020.0, Cited 68.0. The Name is Benzyl Alcohol. Through research, I have a further understanding and discovery of 100-51-6. COA of Formula: C7H8O

Substantial advances in enantioconvergent C(sp(3))-C(sp(3)) bond formation reactions have been made in recent years through the use of transition-metal-catalyzed cross-coupling reactions of racemic secondary alkyl electrophiles with organometallic reagents. Herein, we report a general process for the asymmetric construction of alkyl-alkyl bonds adjacent to heteroatoms, namely, a nickel-catalyzed enantioconvergent reductive hydroalkylation of olefins with alpha-heteroatom phosphorus or sulfur alkyl electrophiles. Including the use of readily available olefins, this reaction has considerable advantages, such as mild reaction conditions, a broad substrate scope, and good functional group compatibility, making it a desirable alternative to traditional electrophile-nucleophile cross-coupling reactions.

COA of Formula: C7H8O. About Benzyl Alcohol, If you have any questions, you can contact He, SJ; Wang, JW; Li, Y; Xu, ZY; Wang, XX; Lu, X; Fu, Y or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

An article Indole alkaloids indigodoles A-C from aerial parts of Strobilanthes cusia in the traditional Chinese medicine Qing Dai have anti-IL-17 properties WOS:000469157200005 published article about NAIL PSORIASIS; NATURALIS OINTMENT; OBSERVER-BLIND; EFFICACY; EXTRACT; SAFETY in [Lee, Chia-Lin] China Med Univ, Dept Cosmeceut, Taichung 40402, Taiwan; [Lee, Chia-Lin; Wu, Yang-Chang] China Med Univ Hosp, Chinese Med Res & Dev Ctr, Taichung 40447, Taiwan; [Lee, Chia-Lin; Wang, Chien-Ming; Yen, Hung-Rong; Song, Ying-Chyi; Yu, Sheng-Jie] China Med Univ, Chinese Med Res Ctr, Taichung 40402, Taiwan; [Hu, Hao-Chun; Wu, Yang-Chang] Kaohsiung Med Univ, Grad Inst Nat Prod, Kaohsiung 80708, Taiwan; [Yen, Hung-Rong] China Med Univ, Grad Inst Chinese Med, Sch Chinese Med, Coll Chinese Med, Taichung 40402, Taiwan; [Yen, Hung-Rong] China Med Univ Hosp, Dept Chinese Med, Taichung 40447, Taiwan; [Yen, Hung-Rong; Song, Ying-Chyi; Yu, Sheng-Jie] China Med Univ Hosp, Dept Med Res, Res Ctr Tradit Chinese Med, Taichung 40447, Taiwan; [Chen, Chao-Jung] China Med Univ, Grad Inst Integrated Med, Taichung 40402, Taiwan; [Chen, Chao-Jung] China Med Univ Hosp, Dept Med Res, Prote Core Lab, Taichung 40447, Taiwan; [Li, Wei-Chu] Sheng Chang Pharmaceut Co, Taoyuan 32050, Taiwan in 2019.0, Cited 19.0. Formula: C8H8O2. The Name is 4′-Hydroxyacetophenone. Through research, I have a further understanding and discovery of 99-93-4

Qing Dai (Naturalis Indigo) is a traditional Chinese medicine (TCM) used as a topical agent in moderate psoriasis, targeting interleukin-17 (IL-17). In this study, it was prepared from the aerial parts of Strobilanthes cusia. Three undescribed indole alkaloid derivatives, indigodoles A-C, along with seven known compounds were isolated from this preparation of Qing Dai and their structures were elucidated from spectroscopic data, including NMR, MS, UV, IR, optical rotation, and CD. As well, most compounds were tested against IL-17. Indigodole C and tryptanthrin could significantly inhibit IL-17 production of Th17 cells. In addition, indigodole A and indirubin showed notably anti-IL-17 gene expression in dose-dependent effects without cytotoxicities toward Th17 and Jurkat cells, respectively. Overall, our studies indicate that the aforementioned indole alkaloids could contribute to anti-IL 17 properties of Qing Dai.

Formula: C8H8O2. About 4′-Hydroxyacetophenone, If you have any questions, you can contact Lee, CL; Wang, CM; Hu, HC; Yen, HR; Song, YC; Yu, SJ; Chen, CJ; Li, WC; Wu, YC or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Recommanded Product: 3-(Trifluoromethyl)phenol. Taira, J; Umei, T; Inoue, K; Kitamura, M; Berenger, F; Sacchettini, JC; Sakamoto, H; Aoki, S in [Taira, Junichi; Umei, Tomohiro; Inoue, Keitaro; Berenger, Francois; Sakamoto, Hiroshi; Aoki, Shunsuke] Kyushu Inst Technol, Grad Sch Comp Sci & Syst Engn, Dept Biosci & Bioinformat, Iizuka, Fukuoka 8208502, Japan; [Kitamura, Mitsuru] Kyushu Inst Technol, Dept Appl Chem, 1-1 Sensui Cho, Kitakyushu, Fukuoka 8048550, Japan; [Sacchettini, James C.] Texas A&M Univ, Dept Biochem & Biophys, College Stn, TX 77843 USA published Improvement of the novel inhibitor for Mycobacterium enoyl-acyl carrier protein reductase (InhA): a structure-activity relationship study of KES4 assisted by in silico structure-based drug screening in , Cited 31. The Name is 3-(Trifluoromethyl)phenol. Through research, I have a further understanding and discovery of 98-17-9.

InhA or enoyl-acyl carrier protein reductase of Mycobacterium tuberculosis (mtInhA), which controls mycobacterial cell wall construction, has been targeted in the development of antituberculosis drugs. Previously, our in silico structure-based drug screening study identified a novel class of compounds (designated KES4), which is capable of inhibiting the enzymatic activity of mtInhA, as well as mycobacterial growth. The compounds are composed of four ring structures (A-D), and the MD simulation predicted specific interactions with mtInhA of the D-ring and methylene group between the B-ring and C-ring; however, there is still room for improvement in the A-ring structure. In this study, a structure-activity relationship study of the A-ring was attempted with the assistance of in silico docking simulations. In brief, the virtual chemical library of A-ring-modified KES4 was constructed and subjected to in silico docking simulation against mtInhA using the GOLD program. Among the selected candidates, we achieved synthesis of seven compounds, and the bioactivities (effects on InhA activity and mycobacterial growth and cytotoxicity) of the synthesized molecules were evaluated. Among the compounds tested, two candidates (compounds 3d and 3f) exhibited superior properties as mtInhA-targeted anti-infectives for mycobacteria than the lead compound KES4.

Recommanded Product: 3-(Trifluoromethyl)phenol. About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact Taira, J; Umei, T; Inoue, K; Kitamura, M; Berenger, F; Sacchettini, JC; Sakamoto, H; Aoki, S or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles