Category: 111-87-5

Mech, Paulina published the artcileWhen biomolecules meet 2-hydrazinopyrazine: from theory through experiment to molecular levels using a wide spectrum of techniques, Recommanded Product: n-Octanol, the main research area is hydrazinopyrazine structure physicochem cytotoxic property.

The design of drug structures that are non-toxic, easily transported and permeable to cellular barriers is currently one of the most growing research trends. Indeed, the structural similarity of 2-hydrazinopyrazine (2HP) to pyrazinamide, which has been successfully used in anti-tuberculosis therapy, makes 2HP a promising research object. Thus, herein, a complete anal. of the structure of 2HP and its physicochem. and cytotoxic properties was performed. Calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) binding studies were conducted, which demonstrated the higher affinity of 2HP to BSA. Furthermore, cytotoxicity tests were performed, which proved that 2HP was non-toxic to human skin keratinocyte cells. Accordingly, 2HP was initially classified as a compound with potential application. Physicochem. investigations were performed using a wide range of experiments, which were supported by DFT calculations using the B3LYP functional and 6-311+G** basis set. The good correlation, high quality and correctness of the obtained parameters were proven although the data was obtained using independent techniques. Addnl., 42 tautomeric (prototrophic) forms of 2HP were found by searching the conformational hyperspace. The most energy stable 2HP conformer structure and the partial charge distribution were established. The preferred 2HP ionic forms preferred were presented, and models of the equilibrium occurring in aqueous solution were proposed. The hydrophilic character of 2HP was established based on the partition coefficient values determined by both experiment and theory. The PCM and SMD solvent models of water and n-octanol were used.

RSC Advances published new progress about Absorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Tang, Sheng published the artcileDye adsorption by self-recoverable, adjustable amphiphilic graphene aerogel, Computed Properties of 111-87-5, the main research area is selfrecoverable adjustable amphiphilic graphene aerogel dye adsorption; Adjustable amphiphilic; Dye adsorption; Graphene aerogel; Self-recoverable.

A type of self-recoverable, adjustable amphiphilic graphene aerogel (GA) was prepared and applied to the dye adsorption. The GA with polyvinyl alc. (PVA) as its crosslinking agent has the characteristics of adjustable amphiphilicity. By adjusting the PVA content in GA, the later can be used to adsorb dyes with different hydrophobic and hydrophilic properties. Four kinds of dyes (Malachite green, Rhodamine B, Methylene blue and Methyl orange) were applied as targets and the saturated adsorption amounts were calculated The Langmuir adsorption model and the Lagrange pseudo-second-order equation math. model were used to study the behavior of dye adsorption by GA, and the exptl. data was in full compliance with the math. models. The excellent mech. properties (compressibility and recoverability) make the GA suitable for dye adsorption. A computational simulation was also performed to verify the adsorption energy of GA to dyes. The GA was able to retain 89.5% of its initial removal efficiency (for malachite green) after 10 cycles of application.

Journal of Colloid and Interface Science published new progress about Absorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Computed Properties of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Alshahrani, Saeed published the artcileEffect of thymoquinone on high fat diet and STZ-induced experimental type 2 diabetes: A mechanistic insight by in vivo and in silico studies, Synthetic Route of 111-87-5, the main research area is thymoquinone high fat diet streptozotocin diabetes mol docking; dipeptidyl peptidase IV; peroxisome proliferator-activated receptor-γ; streptozotocin; thymoquinone.

The aim was to investigate whether thymoquinone (TQ) attenuates hyperglycemia-induced insulin resistance in exptl. type 2 diabetes. Type 2 diabetes mellitus (T2DM) was induced by injection of streptozotocin (STZ, 40 mg/kg) in high fat diet (HFD) rats. The levels of glucose, insulin, area under curve (AUC) of glucose, lipid profile parameters, homeostasis model assessment of insulin resistance (HOMA-IR), peroxisome proliferator-activated receptor-γ (PPARγ), and dipeptidyl peptidase peptidase-IV (DPP-IV) were evaluated in HFD + STZ-induced type 2 diabetic rats. TQ treatment significantly reduced elevated levels of glucose, AUC of glucose, insulin, and DPP-IV in diabetic-treated groups. In addition, TQ treatment significantly reduced high levels of triglycerides (TG) and cholesterols (total, low-d. and very low-d. lipoprotein) accompanied by significant augmentation in high-d. lipoprotein (HDL) levels in diabetic-treated groups. However, TQ treatment significantly improved insulin sensitivity in diabetic-treated groups, which was confirmed by increased level of PPARγa; and decreased level of HOMA-IR. Mol. docking of TQ exhibited substantial binding affinity with PPARγ and DPP-IV target proteins, which is supported by in vivo results. These results demonstrate that TQ attenuates hyperglycemia-induced insulin resistance by counteracting hyperinsulinemia, improving lipid profile, insulin sensitivity, and inhibiting DPP-IV. T2DM results in relentless hyperglycemia which eventually progress to a state of insulin resistance. TQ is an active principle compound found in Nigella sative seed, having myriad of traditional medicinal values. Administration of TQ significantly prevented hyperglycemia, hyperinsulinemia, hyperlipidemia, insulin resistance, and inhibited DPP-IV in exptl. type 2 diabetes. The in vivo results are also supported by mol. docking study of PPARγ and DPP-IV target proteins. Thus, we hypothesize that TQ can be used as an alternative natural drug in the management of hyperglycemia-induced insulin resistance in T2DM.

Journal of Food Biochemistry published new progress about Absorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Synthetic Route of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zolek, Teresa published the artcileDeposition of pentamidine analogues in the human body – spectroscopic and computational approaches, Application In Synthesis of 111-87-5, the main research area is pentamidine analog Pneumocystis jiroveci pneumonia prophylaxis therapy pharmacotherapy; Computational modelling; Drug-likeness; HSA and DNA interaction; Pentamidine analogues; Proton dissociation constants; Spectrofluorometry.

Bis-benzamidines are a diverse group of compounds with high potential in pharmacotherapy, and among them, pentamidine is a drug of great therapeutic significance in Pneumocystis jiroveci pneumonia (PJP) prophylaxis and therapy. Pharmacokinetic properties of these cationic species such as transport, acid/base equilibrium, and interactions with potential target mols. are still of interest, especially for recently designed compounds To broaden our knowledge drug-likeness, human serum albumin binding, and acidity constants (Ka) were exptl. and theor. examined for five pentamidine analogs 1 – 5 with -NH-CO-chain-CO-NH-bridges of increasing length and O, N, and S atoms in the chain. The studied analogs display very marked activity against Pneumocystis carinii without cytotoxicity that inspired us to perform an in silico anal. of their mode of action based on the hypothesis that the small DNA groove of rich in adenine-thymine pairs is their mol. target. These studies allowed us to classify them as very promising lead mols.

European Journal of Pharmaceutical Sciences published new progress about Absorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Application In Synthesis of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhao, Xinyuan published the artcilePreparation of a nanoscale dihydromyricetin-phospholipid complex to improve the bioavailability: in vitro and in vivo evaluations, Quality Control of 111-87-5, the main research area is diabetes mellitus dihydromyricetin phospholipid complex bioavailability pharmacokinetic; Bioavailability; Dihydromyricetin; Phospholipid complex; Type 2 diabetes mellitus.

Dihydromyricetin (DMY), a flavanonol compound found as the most abundant and bioactive constituent in Ampelopsis grossedentata (Hand-Mazz) W.T. Wang, possesses numerous pharmacol. activities, such as antioxidant, anti-inflammation, anticancer, anti-microbial, hypoglycemic and hypolipidemic effects, and so on. Recently, DMY shows a promising potential to develop as an agent for the prevention and treatment of Type 2 diabetes mellitus (T2DM). However, the low oral bioavailability of DMY was one of the special concerns to be resolved for its clin. applications. In this study, DMY phospholipid complex (DMY-HSPC COM) was prepared by the solvent evaporation technique and optimized with DMY combination ratio. SEM (SEM), X-ray powder diffraction (XRPD), differential scanning calorimetry (DSC), and Fourier transform IR spectrophotometry (FT-IR) were carried to characterize the formation of DMY-HSPC COM. The particle size, zeta potential, drug loading and solubility of DMY-HSPC COM were further investigated. The phospholipid complex technol. could significantly improve the solubility of DMY. Pharmacokinetic study results of DMY-HSPC COM in healthy SD rats and T2DM rats demonstrated that the oral bioavailability was significantly increased when compared with pure DMY as well, which could be attributed to the improvement of the aqueous solubility of the complex, absorption promotion and a probable decrease in intestinal and hepatic metabolism In addition, when compared with healthy SD rats, pharmacokinetic parameters of pure DMY and DMY-HSPC COM showed significant difference in T2DM rats. Thus, phospholipid complex technol. holds a promising potential for increasing the oral bioavailability of DMY.

European Journal of Pharmaceutical Sciences published new progress about Absorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Quality Control of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Xu, Hao published the artcileCharacterization of the Partition Rate of Ibuprofen Across the Water-Octanol Interface and the Influence of Common Pharmaceutical Excipients, Product Details of C8H18O, the main research area is ibuprofen bolus injection interfacial partition excipient dissolution; 2-phase dissolution; biomimetic; biorelevant; diffusion; dissolution test; interface; in vitro; partition; polymer; surfactant.

This work reports the measurement of the partition rate of a model drug, ibuprofen (IBU), from aqueous solutions into octanol in the absence and presence of common pharmaceutical excipients including glucose, lactose, maltoheptaose, hydroxypropyl methylcellulose, polyvinylpyrrolidone, polyvinylpyrrolidone-vinyl acetate, hydroxypropyl methylcellulose AS, sodium dodecyl sulfate, Tween 80, and sodium taurocholate at varying concentrations This attempts to assess the kinetic aspect of IBU partitioning across the water-octanol interface by applying a mechanistic model and to characterize the interfacial resistance. A significant reduction in Pi across the water-octanol interface was observed with extremely low concentration of the selected excipients in the aqueous media. These results reveal the presence of a surface excess of adsorbed excipients at the water-octanol interface. The retardation of the Pi of IBU was found to be sensitive to (1) the mol. weight or the d.p. of these excipients, (2) the hydrodynamic condition of the exptl. method, and (3) the pH of the aqueous media. Retardation of the Pi of IBU in the presence of excipients observed in this study is proposed by a steric obstruction mechanism through the adsorbed surface excess layer of excipients located at the water-octanol interface.

Journal of Pharmaceutical Sciences (Philadelphia, PA, United States) published new progress about Dissolution. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Product Details of C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chen, Deliang published the artcileEffects of intramolecular hydrogen bonds on lipophilicity, Related Products of alcohols-buliding-blocks, the main research area is methoxyaniline bromophenol hydrogen bond lipophilicity drug design; Computational chemistry; Drug design; Hydrogen bonding capability; Intramolecular hydrogen bond; Lipophilicity; Partition coefficient; Physicochemical property.

Intramol. hydrogen bonds (IMHBs) affect the lipophilicity and physicochem. properties of small organic mols. and drug candidates. Considering IMHBs in drug design is an important strategy for improving the lipophilicity and physicochem. properties of drug candidates. However, how IMHBs affect the lipophilicity and partition coefficients are not well understood. Based on the relationship between the effect of IMHBs on the exptl. partition coefficients and the H-bonding capabilities of H-bond forming atoms, we explore how IMHBs affect water/n-octanol partition coefficients, water/chloroform partition coefficients, water/hexadecane partition coefficients and lipophilicity. We found that IMHBs may increase or decrease or have no effect on water/n-octanol partition coefficients, but always increase water/chloroform partition coefficients, water/hexadecane partition coefficients and lipophilicity. We introduced ΔHBC, which is the difference between the calculated and actual H-bonding capabilities of mols., for assessing the propensity of mols. to form IMHBs and the relative strengths of IMHBs. This study may help to improve the physicochem. properties of drug candidates and increase the success of drug design.

European Journal of Pharmaceutical Sciences published new progress about Drug design. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Related Products of alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Lazar, Roxana Georgiana published the artcileMechanism, influencing factors exploration and modeling on the reactive extraction of 2-ketogluconic acid in presence of a phase modifier, Recommanded Product: n-Octanol, the main research area is modeling reactive extraction ketogluconate phase modifier.

Taking into account that limited research was carried out on the reactive extraction of 2-ketogluconic acid, this study was focused on analyzing the pH dependent extraction performance and the molar ratios of acid and extractant (Amberlite LA-2) dissolved in three solvents with 1-octanol as phase modifier. Back extraction was successfully performed using NaOH solutions The mechanism of the interfacial reaction in the presence of 1-octanol, pointed out that, indifferent of the pH value and solvent polarity, only one mol. of 2-ketogluconic acid and one of extractant react at the interface. The pos. effect of 1-octanol on extraction efficiency was quantified by the amplification factor, its maximum values being 2.43 for dichloromethane, 3.67 for Bu acetate and 3.64 for n-heptane. In addition, the process was modeled using statistical regression and Artificial Neural Networks (ANNs) determined with chaos based Differential Evolution algorithm. The best ANN model had a mean squared error for the testing phase of 0.19 and modeled the process with an acceptable error.

Separation and Purification Technology published new progress about Extractants. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chen, Deliang published the artcileA general linear free energy relationship for predicting partition coefficients of neutral organic compounds, Category: alcohols-buliding-blocks, the main research area is neutral organic compound free energy relationship partition coefficient QSPR; Computational chemistry; Hydrogen bonding capability; Linear free energy relationship; Partition coefficient; Physicochemical property; Quantitative structure-property relationship.

Predicting the effects of organic compounds on environments and biol. systems is an important objective for environmental chem. and human health. The logarithm (to base 10) of the n-octanol-water partition coefficient has been widely used to predict the mentioned properties. However, the suitability of this parameter for the purpose has been questioned, since the environments relating to the properties may be quite different from that of bulk n-octanol. In this study, we used a theor. derivation approach to develop a model for predicting the partition coefficients of solutes between water and an organic solvent that may be similar to n-octanol or quite different from it. Our model relies on solute descriptors that can be calculated based on solute structures. It was used to predict the n-octanol-water, hexadecane-water and chloroform-water partition coefficients of solutes. The calculated values of the examined parameters agreed well with their exptl. counterparts. The model can find application in the accurate prediction of the effects of organic compounds on environments and the physicochem. properties of organic compounds by a full in-silico approach and can provide useful guidance for improving some properties of organic compounds

Chemosphere published new progress about Free energy. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Qingsong published the artcileLiquid-liquid phase equilibrium and interaction exploration for separation 2-methoxy-phenol and water with different solvents, Recommanded Product: n-Octanol, the main research area is methoxy phenol water solvent liquid phase equilibrium.

To recover 2-methoxy-phenol in water, C5-C8 alkyl alcs. were selected as extractants to sep. water and 2-methoxy-phenol. The liquid-liquid equilibrium (LLE) data for water + 2-methoxy-phenol + {1-pentanol, 1-hexanol, 1-heptanol or 1-octanol} were explored in 303.2 K under 101.3 kPa. The extraction performance of four extractants was assessed through the distribution coefficient (D) and separation factor (S). Meanwhile, the NRTL and UNIQUAC models were used to correlate and fit the data to obtain regression parameters. Furthermore, the mixed surface anal. based on Gibbs energy topol. verified that the binary interaction parameters are consistent with the measured data. The LLE data were also predicted through the COSMO-UNIFAC model. The root mean square deviation (RMSD) of the three models do not exceed 0.0023, 0.0030, and 0.0234, resp., indicating that the NRTL and UNIQUAC models are suitable for the correlation of the studied system and the COSMO-UNIFAC model can be the way to predict the LLE data of the researched system within the scope of this work. In addition, the interaction and interaction energy between component mols. were studied through the DMol3 module.

Journal of Molecular Liquids published new progress about Free energy. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts