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In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called In silico model for chemical-induced chromosomal damages elucidates mode of action and irrelevant positives, published in 2020, which mentions a compound: 288-42-6, Name is Oxazole, Molecular C3H3NO, Recommanded Product: 288-42-6.

In silico tools to predict genotoxicity have become important for high-throughput screening of chem. substances. However, current in silico tools to evaluate chromosomal damage do not discriminate in vitro-specific positives that can be followed by in vivo tests. Herein, we establish an in silico model for chromosomal damages with the following approaches: (1) re-categorizing a previous data set into three groups (positives, negatives, and misleading positives) according to current reports that use weight-of-evidence approaches and expert judgments; (2) utilizing a generalized linear model (Elastic Net) that uses partial structures of chems. (organic functional groups) as explanatory variables of the statistical model; and (3) interpreting mode of action in terms of chem. structures identified. The accuracy of our model was 85.6%, 80.3%, and 87.9% for pos., neg., and misleading pos. predictions, resp. Selected organic functional groups in the models for pos. prediction were reported to induce genotoxicity via various modes of actions (e.g., DNA adduct formation), whereas those for misleading positives were not clearly related to genotoxicity (e.g., low pH, cytotoxicity induction). Therefore, the present model may contribute to high-throughput screening in material design or drug discovery to verify the relevance of estimated positives considering their mechanisms of action.

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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.Lew-Yee, Juan Felipe Huan; Piris, Mario; del Campo, Jorge M. researched the compound: Oxazole( cas:288-42-6 ).Application of 288-42-6.They published the article 《Resolution of the identity approximation applied to PNOF correlation calculations》 about this compound( cas:288-42-6 ) in arXiv.org, e-Print Archive, Physics. Keywords: cycloalkane piris natural orbital functional correlation calculation electronic energy. We’ll tell you more about this compound (cas:288-42-6).

In this work, the required algebra to employ the resolution of the identity approximation within piris natural orbital functional (PNOF) is developed, leading to an implementation named DoNOF-RI. The arithmetic scaling is reduced from fifth-order to fourth-order, and the memory scaling is reduced from fourth-order to third-order, allowing significant computational time savings. After the DoNOF-RI calculation has fully converged, a restart with four-center electron repulsion integrals can be performed to remove the effect of the auxiliary basis set incompleteness, quickly converging to the exact result. The proposed approach has been tested on cycloalkanes a nd other mols. of general interest to study the numerical results as well as the speed-ups achieved by PNOF7-RI when compared with PNOF7.

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Priyadharsini, R.; Dharuman, A.; Nithya, P.; Shalini, P.; Sumithra, G. published an article about the compound: Oxazole( cas:288-42-6,SMILESS:O1C=NC=C1 ).Product Details of 288-42-6. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:288-42-6) through the article.

Epilepsy is a chronic disorder that causes unprovoked, recurrent seizures like a sudden rush of elec. activity in the brain. Neuronal hyperexcitability in epilepsy is due to an imbalance between glutamate-mediated excitation and GABA-mediated inhibition. This prompted us to design newer CSF1R inhibitors as efficient therapeutic drugs for the treatment of epilepsy. Based on the common pharmacophoric features for the inhibition of CSF1R inhibitors, a series of leads were designed using computational methods. A virtual library consisting of newly designed 60 mols. as CSF1R inhibitors were constructed .Based on these facts, a virtual library has been generated with 60 newly designed ligands containing imidazole, benzo pyrrole, quinoline, oaxzole, quinoxaline, benzimidazole, heterocyclic nucleus as CSF1R inhibitors (60). The binding mechanism of newly designed ligands with target enzymes CSF1R inhibitors was studied using Auto dock tools 1.5.6. The designed compounds were subjected and filtered by applying ADMET properties. In comparison with docking scores of standard antiepileptic drugs vigabatrin (GABA-2.14, CSF1R-1, 31) and sodium valproate (GABA-3.19, CSF1R-3.6) and the newly designed ligands, CS1 (-6.61), CS3 (-6.22), CS14 (-6.04) were found to be highly active hits than that of standards

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Application of 288-42-6. 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: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Weak bases, an efficient accelerator for the RAFT of isoprene. Author is Xiang, Yixin; Zhao, Haibing; Shen, Xianrong; Gao, Jiangang; Asiri, Abdullah M.; Marwani, Hadi M..

The use of weak bases as accelerators for reversible addition-fragmentation chain transfer radical polymerization (RAFT) of isoprene is demonstrated. Adding weak bases to RAFT polymerization, the conversion of isoprene could be greatly improved and reach about 50%. The effects of weak base on the polymerization were investigated. The living and controlled character of the RAFT polymerization of isoprene was confirmed by the linear increase in mol. weight with monomer conversion, the narrow mol. weight distribution and synthesis of polyisoprene-block-polystyrene (PIP-b-PS) block copolymer. The results of 1HNMR spectroscopy show that the structure of polyisoprene (PIP) with weak bases as accelerators was the same to the structure of PIP without any accelerator. The data presented here prove that weak bases are an efficient accelerator to inhibit Diels-Alder reaction of isoprene in the RAFT polymerization

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Quality Control of Oxazole. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Relating nucleus independent chemical shifts with integrated current density strengths. Author is Radenkovic, Slavko; Djordjevic, Sladjana.

Indexes based on the nucleus independent chem. shift (NICS) are the most frequently used in anal. of magnetic aromaticity. The magnetically induced c.d., on the other hand, is a key concept in defining magnetic aromaticity. The integrated current strength (current strength susceptibility) was found to be a very useful tool in aromaticity studies. There is widely accepted notion that the properly chosen NICS-based index can provide information on the c.d. strength and direction in a mol. of interest. In this work, a detailed numerical testing of the relationship between the integrated bond current strength and the most employed NICS indexes was performed for a set of 43 monocyclic aromatic mols. Based on the statistical data anal., the relationship between the bond current strength and its π and σ electron components, on one side, and the isotropic NICS (NICSiso and NICSπ,iso) and zz-component of the NICS tensor (NICSzz and NICSπ,zz), on the other side, was examined It was found that between the NICSπ,zz(1) and π-electron bond current strengths there is very good linear correlation. Quite surprisingly, it was revealed that the NICSiso(1) and NICSzz(1) are not correlated with the π electron bond current strengths. On the other hand, a reasonably good linear correlation was found between the NICSzz(1) and total bond current strengths.

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Product Details of 288-42-6. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Biomaterials from the sea: Future building blocks for biomedical applications. Author is Wan, Mei-chen; Qin, Wen; Lei, Chen; Li, Qi-hong; Meng, Meng; Fang, Ming; Song, Wen; Chen, Ji-hua; Tay, Franklin; Niu, Li-na.

A review. Marine resources have tremendous potential for developing high-value biomaterials. The last decade has seen an increasing number of biomaterials that originate from marine organisms. This field is rapidly evolving. Marine biomaterials experience several periods of discovery and development ranging from coralline bone graft to polysaccharide-based biomaterials. The latter are represented by chitin and chitosan, marine-derived collagen, and composites of different organisms of marine origin. The diversity of marine natural products, their properties and applications are discussed thoroughly in the present review. These materials are easily available and possess excellent biocompatibility, biodegradability and potent bioactive characteristics. Important applications of marine biomaterials include medical applications, antimicrobial agents, drug delivery agents, anticoagulants, rehabilitation of diseases such as cardiovascular diseases, bone diseases and diabetes, as well as comestible, cosmetic and industrial applications.

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Category: oxazolidine. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. Author is Loeffler, Johannes R.; Fernandez-Quintero, Monica L.; Schauperl, Michael; Liedl, Klaus R..

The use of fragments to biophys. characterize a protein binding pocket and determine the strengths of certain interactions is a computationally and exptl. commonly applied approach. Almost all drug like mols. contain at least one aromatic moiety forming stacking interactions in the binding pocket. In computational drug design, the strength of stacking and the resulting optimization of the aromatic core or moiety is usually calculated using high level quantum mech. approaches. However, as these calculations are performed in a vacuum, solvation properties are neglected. We close this gap by using Grid Inhomogeneous Solvation Theory (GIST) to describe the properties of individual heteroaromatics and complexes and thereby estimate the desolvation penalty. In our study, we investigated the solvation free energies of heteroaromatics frequently occurring in drug design projects in complex with truncated side chains of phenylalanine, tyrosine, and tryptophan. Furthermore, we investigated the properties of drug-fragments crystallized in a fragment-based lead optimization approach investigating PDE-10-A. We do not only find good correlation for the estimated desolvation penalty and the exptl. binding free energy, but our calculations also allow us to predict prominent interaction sites. We highlight the importance of including the desolvation penalty of the resp. heteroaromatics in stacked complexes to explain the gain or loss in affinity of potential lead compounds

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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.Metelytsia, Larysa O.; Trush, Maria M.; Kovalishyn, Vasyl V.; Hodyna, Diana M.; Kachaeva, Maryna V.; Brovaret, Volodymyr S.; Pilyo, Stepan G.; Sukhoveev, Volodymyr V.; Tsyhankov, Serhii A.; Blagodatnyi, Volodymyr M.; Semenyuta, Ivan V. researched the compound: Oxazole( cas:288-42-6 ).HPLC of Formula: 288-42-6.They published the article 《1,3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents》 about this compound( cas:288-42-6 ) in Computational Biology and Chemistry. Keywords: Candida cytisine oxazole derivative glutathione reductase mol docking; 1,3-oxazole; Candida spp.; Cytisine; Glutathione reductase; Molecular docking; QSAR. We’ll tell you more about this compound (cas:288-42-6).

Natural products as well as their derivatives play a significant role in the discovery of new biol. active compounds in the different areas of our life especially in the field of medicine. The synthesis of compounds produced from natural products including cytisine is one approach for the wider use of natural substances in the development of new drugs. QSAR modeling was used to predict and select of biol. active cytisine-containing 1,3-oxazoles. The eleven most promising compounds were identified, synthesized and tested. The activity of the synthesized compounds was evaluated using the disk diffusion method against C. albicans M 885 (ATCC 10,231) strain and clin. fluconazole-resistant Candida krusei strain. Mol. docking of the most active compounds as potential inhibitors of the Candida spp. glutathione reductase was performed using the AutoDock Vina. The built classification models demonstrated good stability, robustness and predictive power. The eleven cytisine-containing 1,3-oxazoles were synthesized and their activity against Candida spp. was evaluated. Compounds 10, 11 as potential inhibitors of the Candida spp. glutathione reductase demonstrated the high activity against C. albicans M 885 (ATCC 10,231) strain and clin. fluconazole-resistant Candida krusei strain. The studied compounds 10, 11 present the interesting scaffold for further investigation as potential inhibitors of the Candida spp. glutathione reductase with the promising antifungal properties. The developed models are publicly available online at http://ochem.eu/article/120720 and could be used by scientists for design of new more effective drugs.

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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: 288-42-6, is researched, Molecular C3H3NO, about Fragment-Based Ligand Discovery Using Protein-Observed 19F NMR: A Second Semester Organic Chemistry CURE Project, the main research direction is chem laboratory research fluorine 19 NMR spectroscopy ligand discovery.Synthetic Route of C3H3NO.

Curriculum-based undergraduate research experiences (CUREs) have been shown to increase student retention in STEM fields and are starting to become more widely adopted in chem. curricula. Here we describe a 10-wk CURE that is suitable for a second-semester organic chem. laboratory course. Students synthesize small mols. and use protein-observed 19F (PrOF) NMR to assess the small mol.’s binding affinity to a target protein. The research project introduced students to multistep organic synthesis, structure-activity relationship studies, quant. biophys. measurements (measuring Kd from PrOF NMR experiments), and scientific literacy. Docking experiments could be added to help students understand how changes in a ligand structure may affect binding to a protein. Assessment using the CURE survey indicates self-perceived skill gains from the course that exceed gains measured in a traditional and an inquiry-based laboratory experience. Given the speed of the binding experiment and the alignment of the synthetic methods with a second-semester organic chem. laboratory course, a PrOF NMR fragment-based ligand discovery lab can be readily implemented in the undergraduate chem. curriculum.

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Reference of Oxazole. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Exploring Bioactive Compounds in Anaerobically Digested Slurry: Extraction, Characterization, and Assessment of Antifungal Activity. Author is Lu, Jiaxin; Muhmood, Atif; Liu, Hongtao; Dong, Renjie; Pang, Sen; Wu, Shubiao.

Anaerobically digested slurry is well known for its use as a bio-fertilizer because of its high macro-nutrient content (e.g. N, P, K), which is essential for plant growth. Ultrasound-assisted extraction using three solvents, Et acetate (EA), dichloromethane (DM), and n-butanol (NB), was employed for extraction of bioactive compounds After extraction and characterization, antifungal activity against Fusarium oxysporum was assessed. EA was found to be a more efficient extractant with less evaporating time (4 min), irresp. of temperature DM was found to be efficient in the extraction of O-heterocycles, while N-heterocycles were enriched in EA extracts Furthermore, the bioactive compounds, 1,2-benzenedicarboxylic acid, Bu 2-methylpropyl ester (54.9%), and 9-octadecenamide, (Z)-(2.51%) were detected in the EA extract, while tetrahydro-2-furanmethanamine (1.32%), cyclic octat. sulfur (1.17%), squalene (4.06%), and cholestan-3-ol (9.06%) were detected in the DM extract The EA extract achieved approx. 84% inhibition of F. oxysporum, while only 63% inhibition was observed with the DM extract Collectively, these findings indicate that in addition to its role as a fertilizer, digested slurry may also contribute to the control of phytopathogens upon land application because of the presence of various bioactive compounds However, further work is needed to explore the diversity of bioactive compounds in digested manures and evaluate their antimicrobial potential.

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