Tag: 100-200

Design of a Structurally Novel Multipotent Drug Candidate by the Scaffold Architecture Technique for ACE-II, NSP15, and M^pro Protein Inhibition: Identification and Isolation of a Natural Product to Prevent the Severity of Future Variants of Covid 19 and a Colorectal Anticancer Drug was written by Pakrashy, Sourav;Mandal, Prakash K.;Dey, Surya Kanta;Choudhury, Sujata Maiti;Alasmary, Fatmah Ali;Almalki, Amani Salem;Islam, Ataul Md;Dolai, Malay. And the article was included in ACS Omega in 2022.Computed Properties of C10H14O This article mentions the following:

Scaffold architecture in the sectors of biotechnol. and drug discovery research include scaffold hopping and mol. modeling techniques and helps in searching for potential drug candidates containing different core structures using computer-based software, which greatly aids medicinal and pharmaceutical chem. Going ahead, the computational method of scaffold architecture is thought to produce new scaffolds, and the method is capable of helping search engines toward producing new scaffolds that are likely to represent potent compounds with high therapeutic applications, which is a possibility in this case as well. Here we probate a different interactive design by natural product hopping, mol. modeling, pharmacophore modeling, modification, and combination of the phytoconstituents present in different medicinal plants for developing a pharmacophore-guided good drug candidate for the variants of SARS-CoV-2 or Covid 19. In the modern era, these approaches are carried out at every level of development of scaffold queries, which are increasingly summarized from chem. structures. In this context, we report on a successfully designed drug-like candidate having a high-binding-affinity “compound SLP” by understanding the relationships between the compounds′ pharmacophores, scaffold functional groups, and biol. activities beyond their individual applications that abide by Lipinski′s rule of five, Ghose rule, Veber rule etc. The new scaffold generated by altering the core of the known phyto-compounds holds a good predicted ADMET profile and is examined with iMODS server to check the mol. dynamics simulation with normal mode anal. (NMA). The scaffold′s three-dimensional (3D) structure yields a searchable natural product koenimbine from a conformer database having good ADMET property and high availability in spice Murraya koenigii leaves. M. koenigii leaves are easily available in the market, and might ensure the immunity, good health, and well-being of people if affected with any of the variants of Covid 19. The cell viability studies of koenimbine on murine colorectal carcinoma cell line (CT-26) showed no toxicity on normal mice lymphocyte cells (MLCs). The anticancer mechanism of koenimbine was displayed by its enhanced capacity to produce intercellular reactive oxygen species (ROS) in the colorectal carcinoma cell line. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2Computed Properties of C10H14O).

5-Isopropyl-2-methylphenol (cas: 499-75-2) 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. 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.Computed Properties of C10H14O

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes was written by Cacciatore, Fabiola Ayres;Maders, Caroline;Alexandre, Bibiana;Barreto Pinilla, Cristian Mauricio;Brandelli, Adriano;da Silva Malheiros, Patricia. And the article was included in Food Microbiology in 2022.Category: alcohols-buliding-blocks This article mentions the following:

Carvacrol is a natural antimicrobial with excellent antimicrobial properties against several foodborne pathogens. Encapsulation can increase carvacrol stability and solubility, and mask its pronounced odor. Mucilages have been studied as wall material for nanoparticles due to their high retention capacity of bioactive compounds and ease of chem. modifications to improve their stability. In this study, 1.67 mg/mL of carvacrol encapsulated into chia mucilage nanoparticles (CMNP) and flaxseed mucilage nanoparticles (FMNP) were produced by high-energy emulsification technique and tested against Listeria monocytogenes and Salmonella. Encapsulation efficiency around 98% of carvacrol was obtained for both formulations. CMNP showed a diameter size of 179 nm and zeta potential of -11.4 mV. Bacterial Inactivation Concentration (BIC) of CMNP was 0.42 mg/mL against Salmonella and 0.83 mg/mL against L. monocytogenes. FMNP showed diameter size of 165.3 nm and zeta potential of -12.6 mV. BIC of FMNP was 0.83 mg/mL against both microorganisms. SEM anal. showed that the nanoparticles are spherically shaped. Concentrations of BIC and 1/2 BIC were used to evaluate the kinetics of bacterial growth in the presence of antimicrobials (CMNP, FMNP and carvacrol solution). The results of this test showed that viable counts of Salmonella and L.monocytogenes were below the detection limit (1.69 log CFU/mL) after 2 h incubation (37°C) using CMNP at the BIC. The wall material, rehydrated chia and flaxseed mucilages, reduced L. monocytogenes growth during 24 h. However, unloaded nanoparticles kept the viable counts of both microorganisms 2-5 log CFU/mL below the control curve of microbial growth during the 48 h experiment, suggesting that nanostructured mucilages potentiate antimicrobial properties. The results indicate that CMNP and FMNP have potential for use as food preservatives. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2Category: alcohols-buliding-blocks).

5-Isopropyl-2-methylphenol (cas: 499-75-2) belongs to alcohols. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Vasorelaxant effect of monoterpene carvacrol on isolated human umbilical artery was written by Djukanovic, Djordje;Bojic, Milica Gajic;Marinkovic, Sonja;Trailovic, Sasa;Stojiljkovic, Milos P.;Skrbic, Ranko. And the article was included in Canadian Journal of Physiology and Pharmacology in 2022.Formula: C10H14O This article mentions the following:

Carvacrol (CRV) is the main compound of essential oils extracted primarily from Thymus and Origanum species. Its various biol. activities were confirmed: antioxidant, anti-inflammatory, antibacterial, antifungal, anti-tumor, antinematodal, and vasorelaxant action. Although vasodilation mediated by CRV was previously described, the exact mechanism of its action has not yet been established. Hence, the aim of this study was to investigate CRV vasoactivity on human umbilical arteries (HUA) and the different pathways involved in its mechanism of action using the tissue bath methodol. CRV caused a significant decrease in vascular tension of 5-HT-pre-contracted umbilical arteries, with EC₅₀ of 442.13 ± 33.8 μmol/L (mean ± standard error of the mean-SEM). At 300 μmol/L, CRV shifted downward the 5-HT concentration-response curve with a statistical significance of p < 0.001 obtained for the four highest concentrations At a concentration of 1 mmol/L, CRV completely abolished BaCl₂-induced contraction in Ca²⁺-free Krebs-Ringer bicarbonate solution and the BAY K 8644-induced contraction in Krebs-Ringer bicarbonate solution (p < 0.001). Isopentenyl pyrophosphate, the antagonist of TRPV₃ channel, was able to decrease the efficacy of CRV (p < 0.001). The blocking of L-type Ca²⁺ channels on smooth muscle cells is the most probable mechanism of CRV-induced vasorelaxation. However, the role of TRPV₃ channels in CRV-induced vasodilation of HUA cannot be excluded either. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2Formula: C10H14O).

5-Isopropyl-2-methylphenol (cas: 499-75-2) 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. Secondary alcohols are easily oxidized without breaking carbon-carbon bonds only as far as the ketone stage. No further oxidation is seen except under very stringent conditions.Formula: C10H14O

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Green synthesis of nitriles using non-noble metal oxides-based nanocatalysts was written by Jagadeesh, Rajenahally V.;Junge, Henrik;Beller, Matthias. And the article was included in Nature Communications in 2014.Product Details of 220227-37-2 This article mentions the following:

An environmentally benign chemoselective synthesis of structurally diverse aryl, heterocyclic, allylic and aliphatic nitriles from easily available alcs. applying aqueous ammonia and mol. oxygen was described. Key to success for this synthesis was the use of nitrogen-doped graphene-layered non-noble metal oxides as stable and durable nanocatalysts. As an example a renewable synthesis of adiponitrile, an industrially important bulk chem. was reported. In the experiment, the researchers used many compounds, for example, (3,4,5-Trifluorophenyl)methanol (cas: 220227-37-2Product Details of 220227-37-2).

(3,4,5-Trifluorophenyl)methanol (cas: 220227-37-2) 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.Product Details of 220227-37-2

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Dielectric and magnetic exchange natures of a dinuclear double-stranded hydrogen bonds helicates was written by Li, Jing;Yang, Li;Yin, Lei;Jiang, Shang-da;Ouyang, Zhong-wen;Zhang, Yi-quan;Wang, Zhen-xing;Song, You. And the article was included in Wuji Huaxue Xuebao in 2020.Application In Synthesis of 6-Methyl-2-pyridinemethanol This article mentions the following:

The dielec. and magnetic properties of a dinuclear Co(II) double-stranded helicate containing hydrogen bridging bond have been investigated. Magnetic properties, HF-EPR spectra and dielec. properties all indicate that this intramol. hydrogen bond plays an important role in the magnetic exchange interactions and dielec. properties. Ab initio calculations provide further support for above conclusions. In the experiment, the researchers used many compounds, for example, 6-Methyl-2-pyridinemethanol (cas: 1122-71-0Application In Synthesis of 6-Methyl-2-pyridinemethanol).

6-Methyl-2-pyridinemethanol (cas: 1122-71-0) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Application In Synthesis of 6-Methyl-2-pyridinemethanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Utilization of sulfate turpentine for the preparation of medicinal products was written by Bobranski, B.;Jakobiec, T.;Pomorski, J.. And the article was included in Acta Poloniae Pharmaceutica in 1955.Recommanded Product: 2451-01-6 This article mentions the following:

By fractional distillation of sulfate turpentine, a waste product of the cellulose industry, the sample yielded approx. 40% pinene, b. 154-60°, of sufficient purity to be used for camphor and terpene hydrate synthesis. In the experiment, the researchers used many compounds, for example, rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate (cas: 2451-01-6Recommanded Product: 2451-01-6).

rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate (cas: 2451-01-6) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. 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.Recommanded Product: 2451-01-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Anticonvulsant activity of some xanthone derivatives was written by Marona, Henryk;Pekala, Elzbieta;Antkiewicz-Michaluk, Lucyna;Walczak, Maria;Szneler, Edward. And the article was included in Bioorganic & Medicinal Chemistry in 2008.Formula: C5H13NO This article mentions the following:

A series of appropriate alkanolamine and amide derivatives of xanthone were prepared and evaluated for anticonvulsant activity using maximal electroshock (MES) and s.c. pentylenetetrazole (scMet) induced seizures, and for neurotoxicity (TOX) using the rotorod test on mice and rats. The most promising compounds seem to be the appropriate aminoalkanolic derivatives of 6-chloroxanthone, among which the R-(-) and S-(+)-2-amino-1-propanol derivatives of 6-chloro-2-methylxanthone (2^a and 2^b) displayed anti-MES activity (in mice) with a protective index (TD₅₀/ED₅₀) of 6.23<6.85, corresponding to that of phenytoin, carbamazepine and valproate. The most active compound, 2^b, was determined to have an affinity to the benzodiazepine (BDZ) receptor and voltage-dependent Ca²⁺ channel (VDCC) by using radioligand binding assays. The enantiomeric purities of 2^a and 2^b were determined using an anal. liquid chromatog.-mass spectrometry method. In the experiment, the researchers used many compounds, for example, 3-Amino-3-methylbutan-1-ol (cas: 42514-50-1Formula: C5H13NO).

3-Amino-3-methylbutan-1-ol (cas: 42514-50-1) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. 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.Formula: C5H13NO

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Effect of the protease from Staphylococcus carnosus on the proteolysis, quality characteristics, and flavor development of Harbin dry sausage was written by Wang, Hui;Xu, Jianhang;Liu, Qian;Xia, Xiufang;Sun, Fangda;Kong, Baohua. And the article was included in Meat Science in 2022.SDS of cas: 3391-86-4 This article mentions the following:

The effect of the addition of different levels of S. carnosus protease (0, 0.15, 0.30, 0.45 and 0.60 g/kg raw meat) on the proteolysis, quality characteristics, and flavor development of Harbin dry sausage was investigated. The results showed that the S. carnosus protease addition to Harbin dry sausage effectively promoted the degradation of meat proteins into peptides and free amino acids, thus resulting in tenderization and inhibiting fat oxidation Moreover, the S. carnosus protease addition could promote the development of key flavor compounds such as some ketones, acids and esters. Sausage with S. carnosus protease levels of 0.45 g/kg exhibited the most attractive sensory attributes. Mol. docking showed that the S. carnosus protease can interact with myosin heavy chains. In summary, the S. carnosus protease addition can improve quality characteristics and flavor profile of Harbin dry sausage. In the experiment, the researchers used many compounds, for example, Oct-1-en-3-ol (cas: 3391-86-4SDS of cas: 3391-86-4).

Oct-1-en-3-ol (cas: 3391-86-4) belongs to alcohols. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. 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.SDS of cas: 3391-86-4

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

One pot synthesis of chromium incorporated SBA-16 under acid medium-Application in the selective oxidation of benzyl alcohol derivatives was written by AlDhawi, Zainah A.;Alomair, Nuhad A.;Kochkar, Hafedh;Revathy, Chandrasekar G.. And the article was included in Arabian Journal of Chemistry in 2022.Application In Synthesis of (4-Chlorophenyl)methanol This article mentions the following:

Cr-SBA-16 mesoporous silica heterogeneous catalysts (Si/Cr = 7, 14, and 28) were successfully synthesized by one-pot hydrothermal method at low acidic medium. The catalysts were characterized by means of X-ray diffraction, N₂ adsorption-desorption at 77 K, Fourier transform IR, X-ray photoelectron and diffuse reflectance UV-Vis spectroscopies, thermogravimetric anal., SEM and transmission electron microscopy techniques. Herein, Cr-SBA-16 catalysts are evaluated in the selective catalytic oxidation of benzyl alc. derivatives using H₂O₂ as oxidant. From XPS and UV-Vis spectroscopies the molar ratios between Cr⁶⁺/Cr³⁺ are found to increase vs. chromium loading in the following order: Cr-SBA-16(28) < Cr-SBA-16(14) < Cr-SBA-16(7). Hence the highest Cr⁶⁺ in tetrahedrally environment is observed for Si/Cr = 7. We demonstrated for the first time that the selective catalytic oxidation of benzyl alc. using H₂O₂ over Cr-SBA-16 occurs through noncompetitive adsorption mechanism and the reaction is pseudo-first order to BzOH. The activity of the reaction depends on the symmetry of chromium species, herein, high activity is observed for tetrahedral chromium species in Cr-SBA-16(7). The absence of any chromium ions in the filtrate shows no chromium leaching from the silica framework. In the experiment, the researchers used many compounds, for example, (4-Chlorophenyl)methanol (cas: 873-76-7Application In Synthesis of (4-Chlorophenyl)methanol).

(4-Chlorophenyl)methanol (cas: 873-76-7) 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. Secondary alcohols are easily oxidized without breaking carbon-carbon bonds only as far as the ketone stage. No further oxidation is seen except under very stringent conditions.Application In Synthesis of (4-Chlorophenyl)methanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Photolithographic patterning of 3D-formed polycarbonate films for targeted cell guiding was written by Hirschbiel, Astrid F.;Geyer, Simone;Yameen, Basit;Welle, Alexander;Nikolov, Pavel;Giselbrecht, Stefan;Scholpp, Steffen;Delaittre, Guillaume;Barner-Kowollik, Christopher. And the article was included in Advanced Materials (Weinheim, Germany) in 2015.Application In Synthesis of 3-(Hydroxymethyl)-4-nitrophenol This article mentions the following:

The authors employ a combination of photopatterning-via o-nitrobenzyl-mediated cleavage – and reversible-deactivation radical polymerization to achieve micropatterns of an oligo(ethylene glycol)(OEG) derivative and carboxylic acid moieties. Further, the authors evidenced that specific areas of the polymeric substrate can be opened for biol. impact, including strongly fouling sera such as fetal calf serum or fluorescent green protein. The introduced methodol. is to date the only avenue for cell guiding on a thin, thermoformable polycarbonate substrate making use of a simple photochem. approach. This work paves the way for a patterned surface functionalization of thermoformed microstructures which could serve as a base for applications ranging from simple patterned cell culture systems to advanced tissue cultures systems in 3D. In the experiment, the researchers used many compounds, for example, 3-(Hydroxymethyl)-4-nitrophenol (cas: 60463-12-9Application In Synthesis of 3-(Hydroxymethyl)-4-nitrophenol).

3-(Hydroxymethyl)-4-nitrophenol (cas: 60463-12-9) 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. 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.Application In Synthesis of 3-(Hydroxymethyl)-4-nitrophenol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts