Month: January 2023

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

Oral bioavailability and pharmacokinetic characteristics of ketoprofen enantiomers after oral and intravenous administration in Asian elephants (Elephas maximus) was written by Hunter, Robert P.;Isaza, Ramiro;Koch, David E.. And the article was included in American Journal of Veterinary Research in 2003.Application of 59960-32-6 This article mentions the following:

To assess oral bioavailability (F) and pharmacokinetic characteristics of the R- and S-enantiomers of ketoprofen administered IV and orally to captive Asian elephants (Elephas maximus). Elephants received single treatments of racemic ketoprofen at a dose of 2.2 mg/kg, administered IV and orally, in a complete crossover design. Blood samples were collected at intervals during the 24 h following treatment. At least 4 wk elapsed between drug administrations. Samples were analyzed for R- and S-ketoprofen with a validated liquid chromatog.-mass spectroscopic assay. Pharmacokinetic parameters were determined by use of noncompartmental anal. The enantiomers of ketoprofen were absorbed well after oral administration, with median F of 101% for R-ketoprofen and 85% for S-ketoprofen. Harmonic mean half-life ranged from 3.8 to 5.5 h, depending on route of administration and enantiomer. The area under the concentration-time curve, mean residence time, apparent volume of distribution, plasma clearance, and maximum plasma concentration values were all significantly different between the 2 enantiomers for both routes of administration. Ketoprofen has a long terminal half-life and complete absorption in this species. Based on the pharmacokinetic data, a dosage of ketoprofen of 1 mg/kg every 48 h to 2 mg/kg every 24 h, PO or IV, is recommended for use in Asian elephants, although the safety and efficacy of ketoprofen during long-term administration in elephants have not been determined In the experiment, the researchers used many compounds, for example, 2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid (cas: 59960-32-6Application of 59960-32-6).

2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid (cas: 59960-32-6) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. 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 of 59960-32-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates was written by Chang, Shih-Han;Chang, Chun-Fu;Liao, Jia-Ling;Chi, Yun;Zhou, Dong-Ying;Liao, Liang-Sheng;Jiang, Tzung-Ying;Chou, Tsao-Pei;Li, Elise Y.;Lee, Gene-Hsiang;Kuo, Ting-Yi;Chou, Pi-Tai. And the article was included in Inorganic Chemistry in 2013.Electric Literature of C9H10BrNO2 This article mentions the following:

A tetradentate bis(pyridylpyrazolate) chelate, L, is assembled by connecting two bidentate 3-(trifluoromethyl)-5-(2-pyridyl)pyrazole chelates at the 6 position of the pyridyl fragment with a phenylamido appendage. This chelate was then used in the synthesis of three osmium(II) complexes, namely, [Os(L)(CO)₂] (4), [Os(L)(PPh₂Me)₂] (5), and [Os(L)(PPhMe₂)₂] (6). Single-crystal x-ray structural analyses were executed on 4 and 5 to reveal the bonding arrangement of the L chelate. Phosphine-substituted derivatives 5 and 6 are highly emissive in both solution and the solid state, and their photophys. properties were measured and discussed on the basis of computational approaches. For application, fabrication and anal. of organic light-emitting diodes (OLEDs) were also carried out. The OLEDs using 5 and 6 as dopants exhibit saturated red emission with maximum external quantum efficiencies of 9.8% and 9.4%, resp., which are higher than that of the device using [Ir(piq)₃] as a red-emitting reference sample. Moreover, for documentation, 5 and 6 also achieve a maximum brightness of 19540 cd·m^-2 at 800 mA·cm^-2 (11.6 V) and 12900 cd·m^-2 at 500 mA·cm^-2 (10.5 V), resp. In the experiment, the researchers used many compounds, for example, 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9Electric Literature of C9H10BrNO2).

2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9) 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. 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.Electric Literature of C9H10BrNO2

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Investigation of poly[oligo(ethylene glycol)diacrylates] as potential stationary phases in GC was written by Kurganov, Alexander;Kanateva, Anastasiya;Shiryaeva, Valeriya;Popova, Tamara;Korolev, Alexander. And the article was included in Journal of Separation Science in 2017.Electric Literature of C10H14O5 This article mentions the following:

Poly[oligo(ethylene glycol)diacrylate]s were studied as potential candidates for application as stationary phases in capillary gas chromatog. Depending on the molar mass of the monomer, up to three different phase transitions were observed in calorimetric scans of the polymers. Two transitions were identified as the glass transition and melting of crystallites while the nature of the 3rd effect remains unknown. The new stationary phases demonstrate a good separating ability and selectivity in the viscous-elastic state, i.e. at temperatures above the glass transition and m.ps. The new polymeric stationary phases possess selectivity similar to conventional PEG columns but provide better thermal stability than conventional PEG stationary phases. In the experiment, the researchers used many compounds, for example, Diethyleneglycoldiacrylate (cas: 4074-88-8Electric Literature of C10H14O5).

Diethyleneglycoldiacrylate (cas: 4074-88-8) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. 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.Electric Literature of C10H14O5

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Synthesis, biological evaluation and molecular modeling of 1,2,3-triazole analogs of combretastatin A-1 was written by Akselsen, Oyvind W.;Odlo, Kristin;Cheng, Jing-Jy;Maccari, Giorgio;Botta, Maurizio;Hansen, Trond Vidar. And the article was included in Bioorganic & Medicinal Chemistry in 2012.Quality Control of Benzo[d][1,3]dioxol-4-ol This article mentions the following:

The synthesis, cytotoxicity, inhibition of tubulin polymerization data and anti-angiogenetic effects of seven 1,5-disubstituted 1,2,3-triazole analogs and two 1,4-disubstituted 1,2,3-triazole analogs of combretastatin A-1 are reported herein. The biol. studies revealed that the 1,5-disubstituted 1,2,3-triazoles 3-methoxy-6-(1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazol-5-yl)benzene-1,2-diol, 3-methoxy-6-(1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazol-5-yl)benzene-1,2-diamine and 5-(2,3-difluoro-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole were the three most active compounds regarding inhibition of both tubulin polymerization and angiogenesis. Mol. modeling studies revealed that combretastatins A-1 and A-4 and analogs 5-11 could be successfully docked into the colchicine binding site of α,β-tubulin. In the experiment, the researchers used many compounds, for example, Benzo[d][1,3]dioxol-4-ol (cas: 69393-72-2Quality Control of Benzo[d][1,3]dioxol-4-ol).

Benzo[d][1,3]dioxol-4-ol (cas: 69393-72-2) 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. 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.Quality Control of Benzo[d][1,3]dioxol-4-ol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Facile inversion of configuration of N-Boc β-amino alcohols via S_N2 cyclization to oxazolidinones was written by Benedetti, F.;Norbedo, S.. And the article was included in Tetrahedron Letters in 2000.Synthetic Route of C11H21NO3 This article mentions the following:

Oxazolidinones are obtained by the cyclization of mesylates derived from N-Boc β-amino alcs. Hydrolysis of the N-(tert-butoxycarbonyl)oxazolidinones regenerates the protected amino alcs. with inverted configuration at the OH group. In the experiment, the researchers used many compounds, for example, tert-Butyl ((1R,2R)-2-hydroxycyclohexyl)carbamate (cas: 155975-19-2Synthetic Route of C11H21NO3).

tert-Butyl ((1R,2R)-2-hydroxycyclohexyl)carbamate (cas: 155975-19-2) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. 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 C11H21NO3

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Eucalyptus brevifolia F. Muell and Eucalyptus stricklandii Maiden leaves extracts: HPLC-DAD, GC-MS analysis and in vitro biological activities, combined with the principal component analysis was written by Hassine, Dorsaf Ben;Rahmani, Rami;Souchard, Jean Pierre;Abderrabba, Manef;Bouajila, Jalloul. And the article was included in South African Journal of Botany in 2022.Product Details of 149-32-6 This article mentions the following:

Natural products always have been relevant for the advancement of new pharmacol. products intended to prevent oxidative stress and many diseases since ancient times. Herein, the chem. composition was investigated via chromatog. anal. of varying polarity solvents (petroleum ether, Et acetate, methanol and distilled water) from Tunisian Eucalyptus brevifolia F.M and Eucalyptus stricklandii M. leaves. In vitro provision of biol. activities through their antioxidant power (ABTS.⁺), ability to inhibit 15-lipoxygenase (15-LOX), acetylcholinesterase (AChE), xanthine oxidase (XOD), as well as, cytotoxic potency were undertaken. Chem. profiling showed that the methanolic extracts of both species were the richest in total phenolic compounds GC-MS anal. of the two Eucalyptus species revealed that spathulenol, globulol, epiglobulol, and trans-Z-alpha-bisabolene-epoxide were the main volatile compounds detected in the different extracts In addition, the derivatization procedure allowed the identification of ethylene glycol, and D-fructofuranose as very abundant mols. The HPLC-DAD has enabled the identification of eight new mols. among them icariin (1.1 mg/g dr), and 5-hydroxy-3prime-methoxyflavone (7.5 mg/g dr) in the E. stricklandii MeOH and EtOAc extracts Aqueous E. brevifolia extract possessed the highest anti-AChE with an IC₅₀ (10 mug/mL). Whereas, the MeOH E. stricklandii extract possessed the highest anti 15-LOX with an IC₅₀ (9.7 mug/mL), as well as, the most important percentage of XOD inhibition 51.1%. All extracts revealed an antiproliferative potency against human cancer cell lines HCT-116, MCF-7 and OVCAR, with an inhibition percentage up to 96%. Taken together, both Eucalyptus species have a broad range of potential applications in several fields, such pharmaceutical, medical and food industries as nutraceutical supplements. In the experiment, the researchers used many compounds, for example, (2R,3S)-rel-Butane-1,2,3,4-tetraol (cas: 149-32-6Product Details of 149-32-6).

(2R,3S)-rel-Butane-1,2,3,4-tetraol (cas: 149-32-6) 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. 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.Product Details of 149-32-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Selenium-Electrocatalytic Cyclization of 2-Vinylanilides towards Indoles of Peptide Labeling was written by Zeng, Shaogao;Fang, Songlin;Cai, Haiping;Wang, Dong;Liu, Weiliang;Hu, Xinwei;Sun, Pinghua;Ruan, Zhixiong. And the article was included in Chemistry – An Asian Journal in 2022.Computed Properties of C10H20O This article mentions the following:

A novel selenium-electrocatalytic intramol. cyclization of 2-vinylanilides for synthesis of functionalized indoles and azaindoles was developed. In contrast to the previous synthetic methods, this sustainable protocol enabled unparalleled broad substrates scope for viable indoles with highly functional and sensitive groups by employing recyclable selenium catalyst, under mild, metal- and external-oxidant-free conditions. The approach was used to the late-stage modification of complex bioactive mol. system, thereby setting the stage for versatile syntheses of decorated indoles with peptide labeling. A plausible catalytic pathway were proposed. In the experiment, the researchers used many compounds, for example, (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol (cas: 2216-51-5Computed Properties of C10H20O).

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol (cas: 2216-51-5) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. 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.Computed Properties of C10H20O

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Mixed diboration of alkenes in a metal-free context was written by Miralles, Nuria;Cid, Jessica;Cuenca, Ana B.;Carbo, Jorge J.;Fernandez, Elena. And the article was included in Chemical Communications (Cambridge, United Kingdom) in 2015.Reference of 1214264-88-6 This article mentions the following:

Exptl. and theor. rationalization on regioselective mixed diboration of alkenes, with the unsym. diboron reagent Bpin-Bdan (pin = pinacolate, dan = 1,8-diaminonaphthalene) , providing the protecting Bdan moiety in the internal position. E.g., reaction of PhCH:CH₂ with Bpin-Bdan in MeOH in the presence of Cs₂CO₃ at 70° gave 40% isolated yield of PhCH(Bdan)CH₂Bpin. Calculation on the energy profile for the organocatalytic diboration of propene with Bpin-Bdan diboron reagent is reported. In the experiment, the researchers used many compounds, for example, 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine (cas: 1214264-88-6Reference of 1214264-88-6).

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine (cas: 1214264-88-6) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. 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.Reference of 1214264-88-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Phenolics composition and contents, as the key quality parameters of table grapes, may be influenced obviously and differently in response to short-term high temperature was written by Zhang, Lingling;Li, Xingyan;Pang, Yaxing;Cai, Xinyu;Lu, Jun;Ren, Xueyan;Kong, Qingjun. And the article was included in LWT–Food Science and Technology in 2021.Computed Properties of C14H12O4 This article mentions the following:

Although the grape surface appears to be normal under high temperature during the selling period, the nutritional quality of grape might be greatly affected. Phenolics content and composition are key indicators reflective of grape′s nutritional quality. Herein, the paper investigated effects of short-term high temperature (40 °C; 2 h) on grape phenolics from five table grape varieties to evaluate grape quality. Twenty-three phenolics were identified and quantified through UHPLC-ESI-qTOF-MS2 and UHPLC-QQQ-MS2, resp. The results observed that short-term high temperature significantly reduced flavonoids in European and American varieties. In Eurasian varieties, high temperature induced the accumulation of stilbenes and flavonols compounds while lowered other compounds Myricetin 4′-methylether-3-O-rhamnoside, a differential metabolite responding to high temperature in all table grapes was screened. Combining with the anal. of mol. level, high temperature down-regulated the phenolics biosynthesis-related genes involved in phenolics metabolic pathways (flavonols, stilbenes, anthocyanins and flavan-3-ols metabolic pathways) in grapes except Muscat de Hambourg grapes, such as the expression of VvUFGT, VvANR, VvLAR, VvFLS, VvSTS, VvF3′5′H and VvAOMT. Our findings suggest that short-term high temperature during the selling period is not conducive to consumer expectations, due to the partial loss of grape nutrition quality. In the experiment, the researchers used many compounds, for example, (E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6Computed Properties of C14H12O4).

(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6) 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.Computed Properties of C14H12O4

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts