Day: April 7, 2022

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 86404-63-9, is researched, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3OJournal, Article, Research Support, Non-U.S. Gov’t, Journal of Medicinal Chemistry called Structure-Based Optimization of Azole Antifungal Agents by CoMFA, CoMSIA, and Molecular Docking, Author is Sheng, Chunquan; Zhang, Wannian; Ji, Haitao; Zhang, Min; Song, Yunlong; Xu, Hui; Zhu, Jie; Miao, Zhenyuan; Jiang, Qingfen; Yao, Jianzhong; Zhou, Youjun; Zhu, Jue; Lue, Jiaguo, the main research direction is antifungal agent CoMFA pharmacophore preparation SAR mol modeling.Category: triazoles.

In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quant. structure-activity relationship methods, CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds The binding mode of the compounds at the active site of lanosterol 14α-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals, π-π stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the mol. modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from mol. modeling.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Wang, Yan-Ting; Shi, Tian-Qi; Fu, Jie; Zhu, Hai-Liang researched the compound: 6-Methylnicotinic acid( cas:3222-47-7 ).Recommanded Product: 3222-47-7.They published the article 《Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination》 about this compound( cas:3222-47-7 ) in European Journal of Medicinal Chemistry. Keywords: pyrazol benzimidazole amide preparation FabH inhibitor antibacterial mol docking; chlorobenzoylbenzimidazolyl phenylpyrazole derivative preparation crystal mol structure; Antibacterial; FabH; Inhibitor; Molecule docking; Pyrazole. We’ll tell you more about this compound (cas:3222-47-7).

The enzyme FabH catalyzes the initial step of fatty acid biosynthesis that is essential for bacterial survival. Therefore, FabH has been identified as an attractive target for the development of new antibacterial agents. We present here the discovery of a promising new series of Pyrazol-Benzimidazole amides with low toxicity and potent FabH inhibitory. Twenty-seven novel compounds have been synthesized, and all the compounds were characterized by 1H NMR, 13C NMR and MS. Afterwards they were evaluated for in-vitro antibacterial activities against E. coli, P. aeruginosa, B. subtilis and S. aureus, along with E. coli FabH inhibition and cytotoxicity test. Some compounds proved to be of low toxicity and potent, especially compound I exhibited the most potential to be a new drug with MIC of 0.49-0.98 μg/mL against the tested bacterial strains and IC50 of 1.22 μM against E. coli FabH. Some analogs with low range MIC against wild type Xanthomonas Campestris exhibited no inhibition against FabH-deficient mutant strain, which firmly proved the class of compounds arrived at antibacterial activity via interacting with FabH. In silico ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) evaluation also pointed out that these compounds are potential for druggability. Further, effective overall docking scores of all the compounds have been recorded, and docking simulation of compound I into E. coli FabH binding pocket has been conducted, where solid binding interactions has been identified.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Acta Crystallographica, Section E: Structure Reports Online called (2,4-Difluorophenyl)[1-(1H-1,2,4-triazol-1-yl)cyclopropyl]methanone, Author is Wu, Chunli; Lei, Wei; Ma, Huiyan; Qiao, Jiabin; Li, Aixing, which mentions a compound: 86404-63-9, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3O, HPLC of Formula: 86404-63-9.

The asym. unit of the title compound, C12H9F2N3O, contains two independent mols. (A and B) in which the benzene and cyclopropane rings form dihedral angles of 33.0(1) and 29.7(1)°, resp. In the crystal, weak intermol. C-H···O hydrogen bonds link alternating A and B mols. into chains along [010].

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 6-Methylnicotinic acid, is researched, Molecular C7H7NO2, CAS is 3222-47-7, about Chiral Cobalt(III) Tris(1,2-diamine) Catalysts That Incorporate Nitrogenous Base Containing Anions for the Bifunctional Activation of Nucleophiles and Electrophiles in Enantioselective Addition Reactions, the main research direction is chiral diamine cobalt complex preparation; nitroolefin dimethyl malonate cobalt complex catalyst enantioselective Michael addition; ditertiarybutyl azodicarboxylate dicarbonyl compound cobalt catalyst enantioselective Michael addition; bistertiarybutoxycarbonyl hydrazino dicarbonyl compound preparation.Application In Synthesis of 6-Methylnicotinic acid.

Here, The lipophilic diastereomeric cobalt complexes Λ or Δ-[Co((S,S)-dpen)3]3+ 2Cl-BArf- (Λ or Δ-(S,S)-23+ 2Cl-BArf-; dpen/BArf- = 1,2-diphenylethylenediamine/B(3,5-C6H3(CF3)2)4-) ,salts of nicotinates, isonicotinates, related sulfonates, and N,N-dimethylaminobenzoate were applied addition reactions. The 6-chloronicotinate salt gaves slower rates and lower ee values, and the 6-aminonicotinate salt gave faster rates and higher ee values. The 6-Me, 2-methoxy, and unsubstituted analogs afforded intermediate results. The 6-aminonicotinate catalyst was applied to additions of di-Me malonate to aryl-substituted nitroolefins and additions of 1,3-dicarbonyl compounds to di-t-Bu azodicarboxylate, with average yields/ee values of 90%/85% and 94%/77%, resp. The authors were unaware of other ionic catalysts for which Bronsted bases was productively incorporated into the anions, which were seldom if ever purposefully functionalized in any manner.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone(SMILESS: FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1,cas:86404-63-9) is researched.Name: 5-Methoxy-1H-indole-2-carbaldehyde. The article 《Structure-Based Optimization of Azole Antifungal Agents by CoMFA, CoMSIA, and Molecular Docking》 in relation to this compound, is published in Journal of Medicinal Chemistry. Let’s take a look at the latest research on this compound (cas:86404-63-9).

In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quant. structure-activity relationship methods, CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds The binding mode of the compounds at the active site of lanosterol 14α-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals, π-π stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the mol. modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from mol. modeling.

In addition to the literature in the link below, there is a lot of literature about this compound(1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone)COA of Formula: C10H7F2N3O, illustrating the importance and wide applicability of this compound(86404-63-9).

Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

HPLC of Formula: 86404-63-9. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design and synthesis of novel triazole antifungal derivatives by structure-based bioisosterism. Author is Sheng, Chunquan; Che, Xiaoying; Wang, Wenya; Wang, Shengzheng; Cao, Yongbing; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian.

The incidence of life-threatening fungal infections is increasing dramatically. In an attempt to develop novel antifungal agents, our previously synthesized phenoxyalkylpiperazine triazole derivatives were used as lead structures for further optimization. By means of structure-based bioisosterism, triazolone was used as a new bioisostere of oxygen atom. This type of bioisosteric replacement can improve the water solubility without loss of hydrogen-bonding interaction with the target enzyme. A series of triazolone-containing triazoles were rationally designed and synthesized. As compared with fluconazole, several compounds showed higher antifungal activity with broader spectrum, suggesting their potential for further evaluations.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Quality Control of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Fluconazole analogues containing 2H-1,4-benzothiazin-3(4H)-one or 2H-1,4-benzoxazin-3(4H)-one moieties, a novel class of anti-Candida agents. Author is Borate, Hanumant B.; Maujan, Suleman R.; Sawargave, Sangmeshwer P.; Chandavarkar, Mohan A.; Vaiude, Sharangi R.; Joshi, Vinay A.; Wakharkar, Radhika D.; Iyer, Ramki; Kelkar, Ramesh G.; Chavan, Subhash P.; Kunte, Sunita S..

A series of fluconazole analogs was designed and synthesized wherein one of the triazole moieties in fluconazole was replaced with 2H-1,4-benzothiazin-3(4H)-one or 2H-1,4-benzoxazin-3(4H)-one moiety, e.g., I (R1 = H, R2 = Br, R3 = 7-MeO, X = S). The new chem. entities thus synthesized were screened against various fungi and it was observed that compounds I (R1 = R2 = F, R3 = H, X = O, S) were potent inhibitors of Candida strains. The structure-activity relationship for these compounds was discussed.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 86404-63-9, is researched, Molecular C10H7F2N3O, about New azoles with potent antifungal activity: Design, synthesis and molecular docking, the main research direction is azole preparation antifungal activity; triazole preparation antifungal activity.Category: triazoles.

In response to the urgent need for novel antifungal agents with improved activity and broader spectrum, computer modeling was used for rational design of novel antifungal azoles. On the basis of the active site of lanosterol 14α-demethylase from Candida albicans (CACYP51), a series of new azoles with substituted-phenoxypropyl piperazine side chains were rationally designed and synthesized. In vitro antifungal activity assay indicates that the new azoles show good activity against most of the tested pathogenic fungi. Interestingly, the designed compounds are also active against an azole-resistant clin. strain. Compared to fluconazole and itraconazole, several compounds (such as I) show higher antifungal activity and a broader spectrum, which are promising leads for the development of novel antifungal agents.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ) is researched.SDS of cas: 86404-63-9.Hashemi, Seyedeh Mahdieh; Badali, Hamid; Faramarzi, Mohammad Ali; Samadi, Nasrin; Afsarian, Mohammad Hosein; Irannejad, Hamid; Emami, Saeed published the article 《Novel triazole alcohol antifungals derived from fluconazole: design, synthesis, and biological activity》 about this compound( cas:86404-63-9 ) in Molecular Diversity. Keywords: triazole alc antifungal fluconazole design synthesis biol activity. Let’s learn more about this compound (cas:86404-63-9).

A series of new triazole alc. antifungals were designed by replacing one of the triazolyl moiety from fluconazole with a distinct 4-amino-3-mercapto-1,2,4-triazole motif, which is found in some antimicrobial agents. The antimicrobial susceptibility testing of target compounds demonstrated that the direct analogs of fluconazole (difluorophenethyl-triazoles) were less active against fungi, while compound 10h containing dichloro substitutions on both Ph rings of the mol. had potent activity against yeasts including Candida albicans (four strains) and Cryptococcus neoformans (MICs = 2-8 μg/mL). Also, compound 10h was active against Candida parapsilosis, Epidermophyton floccosum, and Trichophyton mentagrophytes, while it showed no activity against Gram-pos. and Gram-neg. bacteria. Finally, a mol. docking study suggested that compound 10h interacts suitably with lanosterol 14α-demethylase, which is the key enzyme in ergosterol biosynthesis.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Product Details of 86404-63-9. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design, Synthesis, and In Vitro and In Vivo Evaluation of Novel Fluconazole-Based Compounds with Promising Antifungal Activities. Author is Shafiei, Mohammad; Toreyhi, Hossein; Firoozpour, Loghman; Akbarzadeh, Tahmineh; Amini, Mohsen; Hosseinzadeh, Elaheh; Hashemzadeh, Mehrnoosh; Peyton, Lee; Lotfali, Ensieh; Foroumadi, Alireza.

Demand has arisen for developing new azole antifungal agents with the growth of the resistant rate of infective fungal species to current azole antifungals in recent years. Accordingly, the present study reports the synthesis of novel fluconazole (FLC) analogs bearing urea functionality that led to discovering new azole agents with promising antifungal activities. In particular, compounds 8b (I) and 8c (II) displayed broad-spectrum activity and superior in vitro antifungal capabilities compared to the standard drug FLC against sensitive and resistant Candida albicans (C. albicans). The highly active compounds 8b and 8c had potent antibiofilm properties against FLC-resistant C. albicans species. Addnl., these compounds exhibited very low toxicity for three mammalian cell lines and human red blood cells. Time-kill studies revealed that our synthesized compounds displayed a fungicidal mechanism toward fungal growth. Furthermore, a d. functional theory (DFT) calculation, addnl. docking, and independent gradient model (IGM) studies were performed to analyze their structure-activity relationship (SAR) and to assess the mol. interactions in the related target protein. Finally, in vivo results represented a significant reduction in the tissue fungal burden and improvements in the survival rate in a mice model of systemic candidiasis along with in vitro and in silico studies, demonstrating the therapeutic efficiency of compounds 8b and 8c as novel leads for candidiasis drug discovery.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics