Category: 5003-48-5

Evaluation of a high resolving power time-of-flight mass spectrometer for drug analysis in terms of resolving power and acquisition rate was written by Pelander, Anna;Decker, Petra;Baessmann, Carsten;Ojanpera, Ilkka. And the article was included in Journal of the American Society for Mass Spectrometry in 2011.Safety of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:

Liquid chromatog. time-of-flight mass spectrometry (LC-TOFMS) is applied increasingly to various fields of small mol. anal. The moderate resolving power (RP) of standard TOFMS instruments poses a risk of false neg. results when complex biol. matrixes are to be analyzed. In this study, the performance of a high resolving power TOFMS instrument (maXis by Bruker Daltonik, Bremen, Germany) was evaluated for drug anal. By flow injection anal. of critical drug mixtures, including a total of 17 compounds with nominal masses of 212-415 Da and with mass differences of 8.8-23.5 mDa, RP varied from 34,400 to 51,900 (FWHM). The effect of acquisition rate on RP, mass accuracy, and isotopic pattern fit was studied by applying 1, 2, 5, 10, and 20 Hz acquisition rates in a 16 min gradient elution LC separation All 3 variables were independent of the acquisition rate, with an average mass accuracy and isotopic pattern fit factor (mSigma) of 0.33 ppm and 5.9, resp. The average relative standard deviation of RP was 1.8%, showing high repeatability. The performance was tested further with authentic urine extracts containing a co-eluting compound pair with a nominal mass of 296 Da and an 11.2 mDa mass difference. The authentic sample components were readily resolved and correctly identified by the automated data anal. The average RP, mass accuracy, and isotopic pattern fit were 36,600, 0.9 ppm, and 7.3 mSigma, resp. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Safety of 4-Acetamidophenyl 2-acetoxybenzoate).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Safety of 4-Acetamidophenyl 2-acetoxybenzoate

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Simultaneous separation and determination of 20 potential adulterant antigout and antiosteoporosis pharmaceutical compounds in herbal food products using LC with electrospray ionization MS/MS and LC with quadrupole-time-of-flight MS was written by Kim, Nam Sook;Moon, Sun Hee;Choi, Hwan Seong;Lee, Ji Hyun;Park, Seongsoo;Kang, Hoil. And the article was included in Journal of Separation Science in 2020.Synthetic Route of C17H15NO5 The following contents are mentioned in the article:

An anal. method for the simultaneous and reliable determination of 20 antigout and antiosteoporosis pharmaceutical compounds in adulterated health food products was developed using liquid chromatog. with electrospray ionization tandem mass spectrometry and liquid chromatog. with quadrupole-time-of-flight mass spectrometry. The method was validated through the determination of specificity, linearity, limit of detection, and limit of quantification, method detection limit, method quantitation limit, precision, accuracy, recovery, and stability. The matrix effect was also determined The validation results of the developed method are as follows: for solid and liquid blank samples, limits of detection ranged from 0.05 to 5.00 ng/mL and limits of quantification ranged from 0.15 to 15.00 ng/mL. Linearity was acceptable, and the correlation coefficients (R2) were ≥0.99 for all target compounds Both intra and interday precision were less than 9.16% RSD, and accuracies ranged from 95.31 to 116.68%. Mean recoveries for different types of dietary supplements classified as powders, liquids, tablets, and capsules were found to be 80.81 to 117.62% with less than 15.00% relative standard deviation. The stability of the standard mixture solution was less than 11.72% relative standard deviation after 48 h. By the proposed method, the presence of dexamethasone was determined in seized herbal food products at concentrations that ranged from 126 to 215μg/g. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Synthetic Route of C17H15NO5).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Synthetic Route of C17H15NO5

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Finding inhibitors for PCSK9 using computational methods was written by Zainab, Rida;Kaleem, Afshan;Ponczek, Michal B.;Abdullah, Roheena;Iqtedar, Mehwish;Hoessli, Daniel C.. And the article was included in PLoS One in 2021.Category: esters-buliding-blocks The following contents are mentioned in the article:

Proprotein convertase subtilisin/kexin type 9 (PCSK9) is one of the key targets for atherosclerosis drug development as its binding with low-d. lipoprotein receptor leads to atherosclerosis. The protein-ligand interaction helps to understand the actual mechanism for the pharmacol. action. This research aims to discover the best inhibitory candidates targeting PCSK9. To start with, reported ACE inhibitors were incorporated into pharmacophore designing using PharmaGist to produce pharmacophore models. Selected models were later screened against the ZINC database using ZINCPHARMER to define potential drug candidates that were docked with the target protein to understand their interactions. Mol. docking revealed the top 10 drug candidates against PCSK9, with binding energies ranging from -9.8 kcal路mol^-1 to -8.2 kcal路mol^-1, which were analyzed for their pharmacokinetic properties and oral bioavailability. Some compounds were identified as plant-derived compounds like (S)-canadine, hesperetin or labetalol (an antihypertensive drug). Mol. dynamics results showed that these substances formed stable protein-ligand complexes. (S)-canadine-PCSK9 complex was the most stable with the lowest RMSD. It was concluded that (S)-canadine may act as a potential inhibitor against atherosclerosis for the development of new PCSK9 inhibitory drugs in future in vitro research. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Category: esters-buliding-blocks).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Category: esters-buliding-blocks

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Paracetamol (acetaminophen) esters of some non-steroidal anti-inflammatory carboxylic acids as mutual prodrugs with improved therapeutic index was written by Fadl, T. A.;Omar, F. A.. And the article was included in Inflammopharmacology in 1998.Recommanded Product: 5003-48-5 The following contents are mentioned in the article:

Paracetamol (acetaminophen) esters [4a-f] of some acidic NSAIDs were synthesized and evaluated as mutual prodrug forms with the aim of improving the therapeutic index through prevention of the gastrointestinal toxicity. The structures of the synthesized esters were confirmed by IR and ¹H-NMR spectroscopy and their purity was established by elemental analyses and TLC. In-vitro stability studies revealed that the synthesized ester prodrugs 4a-f are sufficiently chem. stable in non-enzymic simulated gastric fluid (hydrochloric acid buffer of pH 1.3 (t_1/2 鈭?15-45 h)) and in phosphate buffer of pH 7.4 (t_1/2 鈭?4-40 h). In 80% human plasma and 10% rat liver homogenate, the mutual prodrugs were found to be susceptible to enzymic hydrolysis releasing the corresponding NSAID and paracetamol at relatively faster rates (t_1/2 鈮?15-385 min and 1-140 min, resp.). Calculated log P values indicated that the prodrugs 4a-f are more lipophilic than the parent drugs. In-vivo experiments in rabbits showed higher plasma levels of ibuprofen after oral administration of its ester prodrug 4b compared with those resulting from an equivalent amount of the corresponding phys. mixture Moreover, significant improvement in latency of pain threshold in mice has been observed up to 4 h after po administration of 0.02 mmol/kg of the prodrugs, compared with the corresponding phys. mixtures Gross observations and scanning electromicrographs of the stomach showed that the prodrugs induced very little irritancy in the gastric mucosa of mice after oral administration for 4 days. These results suggest that the synthesized mutual ester prodrugs were characterized by a better therapeutic index than the parent drugs. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Recommanded Product: 5003-48-5).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Recommanded Product: 5003-48-5

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Solubility of benorilate in twelve monosolvents: Determination, correlation and COSMO-RS analysis was written by Hu, Weiguo;Shang, Zeren;Wei, Ning;Hou, Baohong;Gong, Junbo;Wang, Yan. And the article was included in Journal of Chemical Thermodynamics in 2021.Safety of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:

The solubility of benorilate in twelve monosolvents (methanol, ethanol, n-propanol, isopropanol, Bu alc., isobutanol, Et formate, Et acetate, iso-Pr acetate, Me acetate, acetonitrile and acetone) was determined at temperatures ranging from 278.15 K to 318.15 K using a static method under atm. pressure. The solubility trend of benorilate has two features, one is that the solubility increases with rising temperature, the other is that benorilate generally has larger solubility in dipolar aprotic solvents than in polar protic solvents. Furthermore, three classical thermodn. models (modified Apelblat model, 位h model and NRTL model) were used to correlate these determined solubility data, and modified Apelblat model shows the minor deviation than other models. Moreover, three solution thermodn. parameters of mixing process were analyzed on the basis of NRTL model, and the mixing process was found to be spontaneous and entropy-driven. This work also used COSMO-RS model to predict reasonable solubility data of benorilate with exptl. thermal anal. method and reference solubility method resp. The underlying mechanism of benorilate and solvent mols. in solubility behavior was qual. analyzed by physicochem. properties and sigma profiles of the studied systems. The mol. interaction energies of benorilate in the studied solvents were computed on the basis of COSMO-RS model, and the computed values were also used to quant. analyze interactions in solutions of benorilate. The results obtained by qual. and quant. anal. demonstrate that the solvation of benorilate is a complicated process which is subject to the combined effects of a variety of mol. interactions. This research could provide guidance for the crystallization process optimization of benorilate. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Safety of 4-Acetamidophenyl 2-acetoxybenzoate).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Safety of 4-Acetamidophenyl 2-acetoxybenzoate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts? was written by Przybylak, Katarzyna R.;Alzahrani, Abdullah Rzgallah;Cronin, Mark T. D.. And the article was included in Journal of Chemical Information and Modeling in 2014.Product Details of 5003-48-5 The following contents are mentioned in the article:

The ability of drugs to induce phospholipidosis (PLD) is linked directly to their mol. substructures: hydrophobic, cyclic moieties with hydrophilic, peripheral amine groups. These structural properties can be captured and coded into SMILES arbitrary target specification (SMARTS) patterns. Such structural alerts, which are capable of identifying potential PLD inducers, should ideally be developed on a relatively large but reliable data set. We had previously developed a model based on SMARTS patterns consisting of 32 structural fragments using information from 450 chems. In the present study, addnl. PLD structural alerts have been developed based on a newer and larger data set combining two data sets published recently by the United States Food and Drug Administration (US FDA). To assess the predictive performance of the updated SMARTS model, two publicly available data sets were considered. These data sets were constructed using different criteria and hence represent different standards for overall quality. In the first data set high quality was assured as all neg. chems. were confirmed by the gold standard method for the detection of PLD-transmission electron microscopy (EM). The second data set was constructed from seven previously published data sets and then curated by removing compounds where conflicting results were found for PLD activity. Evaluation of the updated SMARTS model showed a strong, pos. correlation between predictive performance of the alerts and the quality of the data set used for the assessment. The results of this study confirm the importance of using high quality data for modeling and evaluation, especially in the case of PLD, where species, tissue, and dose dependence of results are addnl. confounding factors. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Product Details of 5003-48-5).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Product Details of 5003-48-5

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Identification of pimavanserin tartrate as a potent Ca²⁺-calcineurin-NFAT pathway inhibitor for glioblastoma therapy was written by Liu, Zhen-zhen;Liu, Xiao-ning;Fan, Rui-cheng;Jia, Yu-ping;Zhang, Qing-ke;Gao, Xin-qing;Wang, Yu-qing;Yang, Meng-qing;Ji, Li-zhen;Zhou, Yong-qing;Li, Hong-li;Li, Ping;Tang, Bo. And the article was included in Acta Pharmacologica Sinica in 2021.Safety of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:

Glioblastoma multiforme (GBM) is the most common and malignant type of primary brain tumor, and 95% of patients die within 2 years after diagnosis. In this study, aiming to overcome chemoresistance to the first-line drug temozolomide (TMZ), we carried out research to discover a novel alternative drug targeting the oncogenic NFAT signaling pathway for GBM therapy. To accelerate the drug鈥瞫 clin. application, we took advantage of a drug repurposing strategy to identify novel NFAT signaling pathway inhibitors. After screening a set of 93 FDA-approved drugs with simple structures, we identified pimavanserin tartrate (PIM), an effective 5-HT_2A receptor inverse agonist used for the treatment of Parkinson鈥瞫 disease-associated psychiatric symptoms, as having the most potent inhibitory activity against the NFAT signaling pathway. Further study revealed that PIM suppressed STIM1 puncta formation to inhibit store-operated calcium entry (SOCE) and subsequent NFAT activity. In cellula, PIM significantly suppressed the proliferation, migration, division, and motility of U87 glioblastoma cells, induced G1/S phase arrest and promoted apoptosis. In vivo, the growth of s.c. and orthotopic glioblastoma xenografts was markedly suppressed by PIM. Unbiased omics studies revealed the novel mol. mechanism of PIM鈥瞫 antitumor activity, which included suppression of the ATR/CDK2/E2F axis, MYC, and AuroraA/B signaling. Interestingly, the genes upregulated by PIM were largely associated with cholesterol homeostasis, which may contribute to PIM鈥瞫 side effects and should be given more attention. Our study identified store-operated calcium channels as novel targets of PIM and was the first to systematically highlight the therapeutic potential of pimavanserin tartrate for glioblastoma. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Safety of 4-Acetamidophenyl 2-acetoxybenzoate).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Safety of 4-Acetamidophenyl 2-acetoxybenzoate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Proton pump inhibitors and traditional nonsteroidal anti-inflammatory drugs and the risk of acute interstitial nephritis and acute kidney injury was written by Leonard, Charles E.;Freeman, Cristin P.;Newcomb, Craig W.;Reese, Peter P.;Herlim, Maximilian;Bilker, Warren B.;Hennessy, Sean;Strom, Brian L.. And the article was included in Pharmacoepidemiology and Drug Safety in 2012.Formula: C17H15NO5 The following contents are mentioned in the article:

Purpose : This study aims to examine the associations between proton pump inhibitors (PPIs), traditional nonsteroidal anti-inflammatory drugs (tNSAIDs), PPI + tNSAID co-exposure, and the development of the following: (i) acute interstitial nephritis (AIN), a specific kidney injury often attributed to these drugs, and (ii) acute kidney injury (AKI), a general kidney injury encompassing AIN. Methods : Two retrospective case-control studies were conducted, one for each outcome, within the General Practice Research Database. Cases were diagnostic-coded AIN (primary outcome) or AKI (secondary outcome) events. Controls were matched on age, sex, and general practitioner practice. Exposures were defined by the presence/absence of the following mutually exclusive therapies on the index date: (i) PPI alone; (ii) tNSAID alone; (iii) PPI + tNSAID; or (iv) neither PPI nor tNSAID (referent). Results : Sixty-eight AIN cases and 3347 controls were identified. The adjusted odds ratios (ORs) for PPI and tNSAID exposures alone were 3.20 (0.80-12.79) and 1.90 (0.65-5.51), resp. Numerous sensitivity analyses produced adjusted ORs for AIN between 3.0 and 7.7, and 1.6 and 1.9, resp. We identified 27 982 AKI cases and 1 323 850 controls. The adjusted ORs for PPI alone, tNSAID alone, and PPI + tNSAID exposures were 1.05 (0.97-1.14), 1.31 (1.25-1.37), and 1.33 (1.07-1.64), resp. Numerous sensitivity analyses produced adjusted ORs for AKI between 1.0 and 1.1, 1.1 and 1.3, and 1.3 and 1.4, resp. Conclusions : Proton pump inhibitor exposure may increase the odds of AIN, but this result was not definitive and should be confirmed in a dataset with more AIN cases to allow for increased statistical precision. TNSAIDs, yet not PPIs, were associated with a significantly increased odds of AKI. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Formula: C17H15NO5).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Formula: C17H15NO5

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Solubility, Hansen solubility parameter, solvent effect and preferential solvation of benorilate in aqueous mixtures of isopropanol, N,N-dimethylformamide, ethanol and N-methyl-2-pyrrolidinone was written by Gao, Qiang;Zhu, Peizhi;Zhao, Hongkun;Farajtabar, Ali;Jouyban, Abolghasem;Acree, William E. Jr. And the article was included in Journal of Chemical Thermodynamics in 2021.Safety of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:

This contribution was devoted to the equilibrium solubility profile, solute-solvent and solvent-solvent interactions and solvation behavior of benorilate in aqueous binary mixtures of the cosolvent (i.e. ethanol, N-methyl-2-pyrrolidinone (NMP), isopropanol and N,N-dimethylformamide (DMF)) together with several math. associations All experiments were conducted by a shake-flask method under ambient pressure of 101.2 kPa from 278.15 to 318.15 K. The maximum scale of equilibrium benorilate solubility in neat cosolvent at T = 318.15 K; while the min. one was observed in pure water at 278.15 K. The equilibrium benorilate solubility was analyzed by using the Hildebrand and Hansen solubility parameters. Various solubility models including Jouyban-Acree-van’t Hoff, modified Wilson, Jouyban-Acree and mixture response surface (MRS) were employed to fit the mole fraction solubility data, attaining the average relative deviations (RAD) of no more than 9.62%. The relative significance of mol. interactions of solvent-solvent and solute-solvent species upon the equilibrium solubility of benorilate at 298.15 K analyzed through the linear solvation energy relationships specified that the dominant contributions to solubility variation were observed as solubility parameter and dipolarity-polarizability of systems. The solubility data was investigated by means of the extended Hildebrand solubility approach gaining relative average deviation values of no higher than 3.71%. In terms of solution properties, a quant. anal. on preferential solvation of benorilate was conducted by inverse Kirkwood-Buff integrals method. The preferential solvation parameters for neat cosolvent were recorded as pos. in cosolvent-rich and intermediate regions in solutions, suggesting that benorilate was preferentially solvated by the cosolvents. In the above composition regions, it is conjectured that benorilate is performing as a Lewis acid with the cosolvent mols. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Safety of 4-Acetamidophenyl 2-acetoxybenzoate).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 纬-valerolactone.Safety of 4-Acetamidophenyl 2-acetoxybenzoate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Search for Novel Lead Inhibitors of Yeast Cytochrome bc1, from Drugbank and COCONUT was written by Jovic, Ozren;Smuc, Tomislav. And the article was included in Molecules in 2021.HPLC of Formula: 5003-48-5 The following contents are mentioned in the article:

In this work we introduce a novel filtering and mol. modeling pipeline based on a fingerprint and descriptor similarity procedure, coupled with mol. docking and mol. dynamics (MD), to select potential novel quoinone outside inhibitors (QoI) of cytochrome bc1 with the aim of determining the same or different chromophores to usual. The study was carried out using the yeast cytochrome bc1 complex with its docked ligand (stigmatellin), using all the fungicides from FRAC code C3 mode of action, 8617 Drugbank compounds and 401,624 COCONUT compounds The introduced drug repurposing pipeline consists of compound similarity with C3 fungicides and mol. docking (MD) simulations with final QM/MM binding energy determination, while aiming for potential novel chromophores and perserving at least an amide (R1HN(C=O)R2) or ester functional group of almost all up to date C3 fungicides. 3D descriptors used for a similarity test were based on the 280 most stable Padel descriptors. Hit compounds that passed fingerprint and 3D descriptor similarity condition and had either an amide or an ester group were submitted to docking where they further had to satisfy both Chemscore fitness and specific conformation constraints. This rigorous selection resulted in a very limited number of candidates that were forwarded to MD simulations and QM/MM binding affinity estimations by the ORCA DFT program. In this final step, stringent criteria based on (a) sufficiently high frequency of H-bonds; (b) high interaction energy between protein and ligand through the whole MD trajectory; and (c) high enough QM/MM binding energy scores were applied to further filter candidate inhibitors. This elaborate search pipeline led finaly to four Drugbank synthetic lead compounds (DrugBank) and seven natural (COCONUT database) lead compounds-tentative new inhibitors of cytochrome bc1. These eleven lead compounds were addnl. validated through a comparison of MM/PBSA free binding energy for new leads against those obtatined for 19 QoIs. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5HPLC of Formula: 5003-48-5).

4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 纬-valerolactone.HPLC of Formula: 5003-48-5

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics