Month: November 2022

High-Throughput Method for Wide-Coverage and Quantitative Phenolic Fingerprinting in Plant-Origin Foods and Urine Samples was written by Gonzalez-Dominguez, Raul;Sayago, Ana;Santos-Martin, Maria;Fernandez-Recamales, Angeles. And the article was included in Journal of Agricultural and Food Chemistry in 2022.Synthetic Route of C20H22O8 The following contents are mentioned in the article:

The use of mass spectrometry is currently widespread in polyphenol research because of its sensitivity and selectivity, but its usual high cost, reduced robustness, and nonavailability in many anal. laboratories considerably hinder its routine implementation. Herein, we describe the optimization and validation of a high-throughput, wide-coverage, and robust metabolomics method based on reversed-phase ultra-high-performance liquid chromatog. with diode array detection for the identification and quantification of 69 phenolic compounds and related metabolites covering a broad chem. space of the characteristic secondary metabolome of plant foods. The method was satisfactorily validated following the Food and Drug Administration guidelines in terms of linearity (4-5 orders of magnitude), limits of quantification (0.007-3.6 mg L^-1), matrix effect (60.5-124.4%), accuracy (63.4-126.7%), intraday precision (0.1-9.6%), interday precision (0.6-13.7%), specificity, and carryover. Then, it was successfully applied to characterize the phenolic fingerprints of diverse food products (i.e., olive oil, red wine, strawberry) and biol. samples (i.e., urine), enabling not only the detection of many of the target compounds but also the semi-quantification of other phenolic metabolites tentatively identified based on their characteristic absorption spectra. Therefore, this method represents one step further toward time-efficient and low-cost polyphenol fingerprinting, with suitable applicability in the food industry to ensure food quality, safety, authenticity, and traceability. This study involved multiple reactions and reactants, such as (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (cas: 27208-80-6Synthetic Route of C20H22O8).

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (cas: 27208-80-6) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Synthetic Route of C20H22O8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

New materials for use as insect repellents was written by Smith, C. N.. And the article was included in Proceedings of the Annual Meeting, Chemical Specialties Manufacturers Association in 1950.SDS of cas: 115-84-4 The following contents are mentioned in the article:

Recent investigations of insect repellents for the U.S. Dept. of Defense have involved treatments for skin and clothing. Skin treatments in Alaska showed Pr N,N-diethylsuccinamate and dimethyl cis-bicyclo-[2.2.1]-5-heptene-2,3-dicarboxylate to be most effective against mixed populations of several species of Aedes mosquitoes. Compounds which were outstanding in clothing treatments against several species of mosquitoes included 2-butyl-2-ethyl-1,3-propanediol, N-butyl-1,2,3,6-tetrahydrophthalimide, α-butoxy-N-cyclohexylacetamide, Indalone, hexyl mandelate, Repellent 612, and dimethyl phthalate. N-butyl-, N-propyl-, and N-isopropylacetanilide, and N,N-dibutylaceto- and α-butoxy-N-cyclohexylacetamide were 90-100% effective against the lone star tick, Amblyomma americanum. Benzyl benzoate was effective against cat fleas, Ctenocephalides felis; hexyl mandelate and N-butyl- and N-prophylacetanilide were effective against rat fleas, Xenopsylla cheopis; hendecylic acid was effective against both. A mixture containing 30% each of 2-butyl-2-ethyl-1,3-propanediol, N-butylacetanilide, benzyl benzoate and 10% Tween 80 emulsifier, tested at 3.2 active ingredients/sq. ft. of cloth, was more effective against 3 species of mosquitoes than any individual repellent, was about equal to the best individual repellent against ticks, and only slightly less effective than the best against fleas; toxicity and skin-irritation tests are under way. The most practical materials for area control of chiggers are toxaphene, chlordan, and benzene hexachloride; for personal protection, benzyl benzoate. This study involved multiple reactions and reactants, such as 2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4SDS of cas: 115-84-4).

2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.SDS of cas: 115-84-4

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

A Novel Immunotoxin Targeting Epithelial Cell Adhesion Molecule Using Single Domain Antibody Fused to Diphtheria Toxin was written by Roshan, Reyhaneh;Naderi, Shamsi;Behdani, Mahdi;Ahangari Cohan, Reza;Kazemi-Lomedasht, Fatemeh. And the article was included in Molecular Biotechnology.Category: alcohols-buliding-blocks The following contents are mentioned in the article:

Epithelial Cell Adhesion Mol. (EpCAM) is overexpressed in a variety of cancers such as colon, stomach, pancreas, and prostate adenocarcinomas. Inhibition of EpCAM is considered as a potential target for cancer therapy. In current study, anti-EpCAM immunotoxin (α-EpCAM IT) was developed using genetic fusion of α-EpCAM single domain antibody (nanobody) (α-EpCAM Nb) to truncated form of diphtheria toxin. The expression of recombinant α-EpCAM IT was induced by Iso-Pr β-d-1-thiogalactopyranoside (IPTG) and confirmed by SDS-PAGE and western blot. Recombinant α-EpCAM IT was purified from the inclusion bodies and refolded using urea gradient procedure. The cytotoxicity and apoptosis activity of α-EpCAM IT on EpCAM over-expressing (MCF7), low-expressing (HEK293), and no-expressing (HUVEC) cells were evaluated by 3-4,5-Dimethylthiazol-2-yl (MTT) assay and annexin V-FITC-PI assay as well. In addition, anti-tumor activity of α-EpCAM IT was evaluated on nude mice bearing MCF7 tumor cells. Results showed success expression and purification of α-EpCAM IT. The α-EpCAM IT showed time and dose-dependent anti-proliferative activity on MCF-7 cells. However, α-EpCAM IT did not show any anti-proliferative activity on HEK293 and HUVEC cells as well. In addition, the annexin V-FITC-PI assay results showed that α-EpCAM IT significantly increased apoptotic rate in MCF-7 cells with no effect on HEK293 and HUVEC as well. Moreover, α-EpCAM IT significantly reduced tumor size in vivo study. The achieved results indicate the potential of designing α-EpCAM IT as a novel therapeutic for cancer therapy. This study involved multiple reactions and reactants, such as (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1Category: alcohols-buliding-blocks).

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Functional enzyme-polymer complexes was written by Waltmann, Curt;Mills, Carolyn E.;Wang, Jeremy;Qiao, Baofu;Torkelson, John M.;Tullman-Ercek, Danielle;Olvera de la Cruz, Monica. And the article was included in Proceedings of the National Academy of Sciences of the United States of America in 2022.Computed Properties of C9H18O5S The following contents are mentioned in the article:

Engineered and native enzymes are poised to solve challenges in medicine, bioremediation, and biotechnol. One important goal is the possibility of upcycling polymers using enzymes. However, enzymes are often inactive in industrial, nonbiol. conditions. It is particularly difficult to protect water-soluble enzymes at elevated temperatures by methods that preserve their functionality. Through atomistic and coarse-grained mol. dynamics simulations that capture protein conformational change, we show that an enzyme, PETase (polyethylene terephthalate [PET]), can be stabilized at elevated temperatures by complexation with random copolymers into nanoscale aggregates that do not precipitate into macroscopic phases. We demonstrated the efficiency of the method by simulating complexes of random copolymers and the enzyme PETase, which depolymerizes PET, a highly used polymer. These polymers are more industrially viable than peptides and can target specific domains on an enzyme. We design the mean composition of the random copolymers to control the polymer-enzyme surface contacts and the polymer conformation. When positioned on or near the active site, these polymer contacts can further stabilize the conformation of the active site at elevated temperatures We explore the exptl. implications of this active site stabilization method and show that PETase-random copolymer complexes have enhanced activity on both small mol. substrates and solid PET films. These results provide guidelines for engineering enzyme-polymer complexes with enhanced enzyme functionality in nonbiol. environments. This study involved multiple reactions and reactants, such as (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1Computed Properties of C9H18O5S).

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Computed Properties of C9H18O5S

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

In utero exposure to bisphenols and asthma, wheeze, and lung function in school-age children: a prospective meta-analysis of 8 European birth cohorts was written by Abellan, Alicia;Mensink-Bout, Sara M.;Garcia-Esteban, Raquel;Beneito, Andrea;Chatzi, Leda;Duarte-Salles, Talita;Fernandez, Mariana F.;Garcia-Aymerich, Judith;Granum, Berit;Iniguez, Carmen;Jaddoe, Vincent W. V.;Kannan, Kurunthachalam;Lertxundi, Aitana;Lopez-Espinosa, Maria-Jose;Philippat, Claire;Sakhi, Amrit K.;Santos, Susana;Siroux, Valerie;Sunyer, Jordi;Trasande, Leonardo;Vafeiadi, Marina;Vela-Soria, Fernando;Yang, Tiffany C.;Zabaleta, Carlos;Vrijheid, Martine;Duijts, Liesbeth;Casas, Maribel. And the article was included in Environment International in 2022.Related Products of 620-92-8 The following contents are mentioned in the article:

In utero exposure to bisphenols, widely used in consumer products, may alter lung development and increase the risk of respiratory morbidity in the offspring. However, evidence is scarce and mostly focused on bisphenol A (BPA) only. To examine the associations of in utero exposure to BPA, bisphenol F (BPF), and bisphenol S (BPS) with asthma, wheeze, and lung function in school-age children, and whether these associations differ by sex. We included 3,007 mother-child pairs from eight European birth cohorts. Bisphenol concentrations were determined in maternal urine samples collected during pregnancy (1999-2010). Between 7 and 11 years of age, current asthma and wheeze were assessed from questionnaires and lung function by spirometry. Wheezing patterns were constructed from questionnaires from early to mid-childhood. We performed adjusted random-effects meta-anal. on individual participant data. Exposure to BPA was prevalent with 90% of maternal samples containing concentrations above detection limits. BPF and BPS were found in 27% and 49% of samples. In utero exposure to BPA was associated with higher odds of current asthma (OR = 1.13, 95% CI = 1.01, 1.27) and wheeze (OR = 1.14, 95% CI = 1.01, 1.30) (p-interaction sex = 0.01) among girls, but not with wheezing patterns nor lung function neither in overall nor among boys. We observed inconsistent associations of BPF and BPS with the respiratory outcomes assessed in overall and sex-stratified analyses. This study suggests that in utero BPA exposure may be associated with higher odds of asthma and wheeze among school-age girls. This study involved multiple reactions and reactants, such as 4,4′-Methylenediphenol (cas: 620-92-8Related Products of 620-92-8).

4,4′-Methylenediphenol (cas: 620-92-8) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Related Products of 620-92-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Product specific thermal degradation kinetics of bisphenol F epoxy in inert and oxidative atmospheres using evolved gas analysis-mass spectrometry was written by Dwyer, Derek B.;Gallego, Nidia C.;Niedziela, Jennifer L.;Kapsimalis, Roger J.;Duckworth, Douglas C.. And the article was included in Journal of Analytical and Applied Pyrolysis in 2022.Reference of 620-92-8 The following contents are mentioned in the article:

Knowledge of the degradation kinetics for polymer materials is important for understanding thermal stability. Here, evolved gas anal.-mass spectrometry and pyrolysis gas-chromatog.-mass spectrometry were evaluated for the potential to deliver addnl. insight into thermal degradation kinetics of diglycidal ether of bisphenol F (DGEBF) epoxy thermoset under inert and oxidative atmospheres. Degradation products of selected precursor ions were evaluated for their uniqueness to the specific precursor using extracted ion thermographs. Unique mass peaks, solely attributed to a single reaction pathway of a specific product, were determined from extracted ion thermographs and used to determine both activation energy (E_a) and pre-exponential factors for the specific primary reaction pathways. These primary reaction pathways for DGEBF epoxy degradation were then evaluated in the context of transition state theory (TST) and related transition state enthalpies (ΔH‡) and entropies (ΔS‡) of activation to further elucidate the degradation process. It was determined under pyrolysis conditions, as suggested by the E_a, the formation of bisphenol F monomer was the rate-limiting step toward the formation of xanthene and phenol. In contrast, under thermo-oxidative conditions, reactions involving oxygen containing species were identified as the rate-limiting step for all observed products based on the large neg. ΔS‡ calculated from TST. This work demonstrates a powerful combination of technique and theory that can provide new insight into the degradation of polymer materials. This study involved multiple reactions and reactants, such as 4,4′-Methylenediphenol (cas: 620-92-8Reference of 620-92-8).

4,4′-Methylenediphenol (cas: 620-92-8) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Reference of 620-92-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Artificial Consortium of three E. coli BL21 strains with synergistic functional modules for complete phenanthrene degradation was written by Zhang, Guangbao;Yang, Xiaohui;Zhao, Zhenhua;Xu, Tao;Jia, Xiaoqiang. And the article was included in ACS Synthetic Biology in 2022.Synthetic Route of C9H18O5S The following contents are mentioned in the article:

Polycyclic aromatic hydrocarbons (PAHs) are highly toxic and persistent organic pollutions that can accumulate in the environment. In this study, an aromatic ring cleavage module, a salicylic acid synthesis module, and a catechol metabolism module were resp. constructed in three Escherichia coli BL21 strains. Subsequently, the engineered strains were cocultured as an artificial consortium for the biodegradation of phenanthrene, a typical PHA. Single factor experiments and response surface methodol. were used to identify the optimal degradation conditions, including an inoculation interval of 6 h, inoculation ratio of 1:1:1, and IPTG concentration of 2 mM. Under these conditions, the 7-day degradation ratio of 100 mg/L phenanthrene reached 72.67%. Moreover, the engineered Escherichia coli BL21 strains showed good phenanthrene degradation ability at substrate concentrations 10 mg/L up to 500 mg/L. Enzyme activity assays combined with gas chromatog.-mass spectrometry measurements confirmed that the three engineered strains behaved as a synergistic consortium in the phenanthrene degradation process. Based on the anal. of the key metabolites, the engineered bacteria were supplemented at 7-day intervals in batches so that each engineered strain maintained its optimal degradation ability. The 21-day degradation ratio finally reached 90.66%, which was much higher than what was observed with simultaneous inoculation. These findings suggest that the three engineered strains with sep. modules constructed in this study offer an attractive solution for removing PAHs from the environment. This study involved multiple reactions and reactants, such as (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1Synthetic Route of C9H18O5S).

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol (cas: 367-93-1) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.Synthetic Route of C9H18O5S

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

A novel polysaccharide obtained from Siraitia grosvenorii alleviates inflammatory responses in a diabetic nephropathy mouse model via the TLR4-NF-κB pathway was written by Gong, Pin;Cui, Dandan;Guo, Yuxi;Wang, Mengrao;Wang, Zhineng;Huang, Zihan;Yang, Wenjuan;Chen, Fuxin;Chen, Xuefeng. And the article was included in Food & Function in 2021.Application In Synthesis of (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate The following contents are mentioned in the article:

The inflammatory and antioxidant effects of a novel Siraitia grosvenorii polysaccharide (SGP-1-1) were investigated in an inflammation-suppressed diabetic nephropathy (DN) mouse model, and the underlying mol. mechanisms of inflammation and oxidative stress in SGP-1-1-treated mouse models were elucidated. The results demonstrated that DN mouse models treated with SGP-1-1 (50, 100, and 200 mg kg-1 d-1) exhibited good inflammation-modulating activity. In addition, histopathol. anal. showed that glomerular atrophy, severe glomerular thylakoid hyperplasia, tubular endothelial detachment, basement membrane exposure, cytoplasmic infiltration with inflammatory cells, and interstitial edema were all alleviated in DN mice after treatment with SGP-1-1. Metabolomics anal. based on UPLC-Q-TOF/MS revealed that a close relationship between the occurrence of DN and the potential 39 biomarkers, especially, leukotriene E3 and arachidonic acid,of which the main invloved metabolic pathways may beglycerophospholipid metabolism, arachidonic acid metabolism and primary bile acid biosynthesis. Quant. real-time polymerase chain reaction (qRT-PCR) and western blot anal. results demonstrated that SGP-1-1 downregulates mRNA and the protein expression of the G protein-coupled cell membrane receptor TLR4 and its downstream protein kinase (NF-κB p65). This, resulted in the inhibition of the TLR4-NF-κB pathway in the peritoneum of DN mice by regulating inflammation, while stimulating the production of superoxide dismutase (SOD) and reducing the production of cytokine (IL-6, TNF-α) and malondialdehyde (MDA). This study involved multiple reactions and reactants, such as (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate (cas: 923-61-5Application In Synthesis of (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate).

(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate (cas: 923-61-5) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.Application In Synthesis of (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

A multi-location peak parking approach for calculation of second dimensional retention indices for improved volatile compound identification with cryogen-free comprehensive heart-cut two-dimensional gas chromatography was written by Janta, Pannipa;Pinyo, Duangkamol;Yodta, Yamonporn;Vasasiri, Porames;Weidenbach, Meinolf;Pursch, Matthias;Yang, Xiuhan;Kulsing, Chadin. And the article was included in Analytical Methods in 2021.Category: alcohols-buliding-blocks The following contents are mentioned in the article:

Comprehensive heart-cut multidimensional gas chromatog. (CH/C MDGC) without a cryogenic trapping device was developed with an established approach for calculation of first and second dimensional retention indexes (1I and 2I) for improved compound identification. A first dimensional (1D) DB-1MS column (60 m) and a second dimensional (2D) DB-WAX column (60 m) were applied with a Deans switch (DS) using a constant H/C window of 0.2 min and a periodic multiple heartcut strategy comprising 225H/C throughout the CH/C. 1I was calculated based on comparison of the middle of the heartcut time with the alkane retention times on the 1D column. A multi-location peak parking approach using sixteen sets of automated injections of alkane references was also established with the least square curve fitting method for construction of the alkane isovolatility curves which were applied for 2I calculation The untargeted compound anal. of a perfume sample was then performed according to comparison with the libraries of mass spectra, 1I and 2I. The CH/C MDGC system with a 25 h anal. time showed a peak capacity (nc) of 9198 and 128 separated peaks with 71 compounds successfully identified according to MS, 1I and 2I library match under the established error approximation criteria. Furthermore, relationship between the anal. time and number of separated peaks was proposed based on the set of 84 identifiable compounds With the compensation of lower separation performance and greater I errors, the anal. time could be reduced by applying a 2.5 min H/C window with a total anal. time of 2 h and nc of 1134. This study involved multiple reactions and reactants, such as 3,7-Dimethyloctan-1-ol (cas: 106-21-8Category: alcohols-buliding-blocks).

3,7-Dimethyloctan-1-ol (cas: 106-21-8) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Synthesis, characterization, DFT calculations, protein binding and molecular docking studies of mononuclear dioxomolybdenum(VI) complexes with ONS donor ligand was written by Roy, Malini;Biswal, Debanjana;Sarkar, Oiendrilla;Pramanik, Nikhil Ranjan;Paul, Suvendu;Manna, Chandan Kumar;Mondal, Tapan Kumar;Chakrabarti, Syamal. And the article was included in Journal of Molecular Structure in 2021.Name: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride The following contents are mentioned in the article:

Several new dioxomolybdenum(VI) complexes containing tridentate ONS donor ligand (H₂L) derived from pyridoxal and S-benzyldithiocarbazate have been synthesized by refluxing MoO₂(acac)₂ with Schiff base ligand and Lewis base (B) (where, B = pyridine, γ-picoline, 1-methylimidazole, tetrahydrofuran) in 1:1:1.5 M proportions in methanol. The complexes having general formula MoO₂LB (1–4) are thoroughly characterized by elemental analyses and various spectroscopic techniques (IR, ¹H NMR, UV-Vis and mass spectra). The structures of the complexes have been optimized by D. Functional Theory (DFT) calculations The hexa coordinated metal center possesses a distorted octahedral geometry in all the complexes. The redox behavior of the complexes is studied by cyclic voltammetry. The oxo-transfer reactivity of the MoO₂LB complexes with PPh₃ has also been examined The interactions of the complexes with Bovine Serum Albumin (BSA) protein are investigated spectroscopically by absorption, fluorescence titration and fluorescence life time measurements. The values of the Stern-Volmer constant (K_SV), binding constant (K_b) and number of binding sites (n) are determined which indicates significant binding with BSA protein. Fluorescence spectral change also indicates efficient FRET from the protein to ligand and complexes. Mol. docking studies have also been carried out to understand the binding modes and interaction patterns of the dioxomolybdenum(VI) complexes with BSA. This study involved multiple reactions and reactants, such as 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5Name: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride).

3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Name: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts