Month: January 2023

Noise Reduction Method for Molecular Interaction Energy: Application to in Silico Drug Screening and in Silico Target Protein Screening was written by Fukunishi, Yoshifumi;Kubota, Satoru;Nakamura, Haruki. And the article was included in Journal of Chemical Information and Modeling in 2006.SDS of cas: 2168-06-1 This article mentions the following:

The authors developed a new method to improve the accuracy of mol. interaction data using a mol. interaction matrix. This method was applied to enhance the database enrichment of in silico drug screening and in silico target protein screening using a protein-compound affinity matrix calculated by a protein-compound docking software. Our assumption was that the protein-compound binding free energy of a compound could be improved by a linear combination of its docking scores with many different proteins. The authors proposed two approaches to determine the coefficients of the linear combination. The first approach is based on similarity among the proteins, and the second is a machine-learning approach based on the known active compounds These methods were applied to in silico screening of the active compounds of several target proteins and in silico target protein screening. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1SDS of cas: 2168-06-1).

3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.SDS of cas: 2168-06-1

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Design, synthesis, and anticancer activity of novel berberine derivatives prepared via CuAA C “click” chemistry as potential anticancer agents was written by Jin, Xin;Yan, Tian-Hua;Yan, Lan;Li, Qian;Wang, Rui-Lian;Hu, Zhen-Lin;Jiang, Yuan-Ying;Sun, Qing-Yan;Cao, Yong-Bing. And the article was included in Drug Design, Development and Therapy in 2014.HPLC of Formula: 697-73-4 This article mentions the following:

A series of novel derivatives of phenyl-substituted berberine triazolyls has been designed and synthesized via copper-catalyzed azide-alkyne cycloaddition click chem. in an attempt to develop antitumor agents. All of the compounds were evaluated for anticancer activity against a panel of three human cancer cell lines, including MCF-7 (breast), SW-1990 (pancreatic), and SMMC-7721 (liver) and the noncancerous human umbilical vein endothelial cell (HUVEC) cell lines. The results indicated that most of the compounds displayed notable anticancer activities against the MCF-7 cells compared with berberine. Among these derivatives, compound 16 showed the most potent inhibitory activity against the SW-1990 and SMMC-7721 cell lines, with half-maximal inhibitory concentration (IC₅₀) values of 8.54±1.97 μM and 11.87±1.83 μM, resp. Compound 36 exhibited the most potent inhibitory activity against the MCF-7 cell line, with an IC₅₀ value of 12.57±1.96 μM. Compound 16 and compound 36 exhibited low cytotoxicity in the HUVEC cell line, with IC₅₀ values of 25.49±3.24 μM and 30.47±3.47 μM. Furthermore, compounds 14, 15, 16, 17, 18, 32, and 36 exhibited much better selectivity than berberine toward the normal cell line HUVEC. In the experiment, the researchers used many compounds, for example, 2-(Chloromethyl)-1,3-difluorobenzene (cas: 697-73-4HPLC of Formula: 697-73-4).

2-(Chloromethyl)-1,3-difluorobenzene (cas: 697-73-4) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.HPLC of Formula: 697-73-4

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Double C-S bond formation via multiple Csp³-H bond cleavage: synthesis of 4-hydroxythiazoles from amides and elemental sulfur under metal-free conditions was written by Chen, Liang;Xuchen, Xinyu;Wang, Fei;Yang, Yuan;Deng, Guobo;Liu, Yilin;Liang, Yun. And the article was included in Organic & Biomolecular Chemistry in 2021.Application of 6834-42-0 This article mentions the following:

A novel and efficient approach for the synthesis of 4-hydroxythiazoles I (R¹ = Ph, 1H-indol-3-yl, 1-naphthyl, etc.; R² = Ph, furan-2-yl, benzo[b]thiophen-2-yl, etc.) from amides R¹CH₂C(O)NHCH₂C(O)R² and elemental sulfur has been developed. In the presence of P₂O₅, DMSO and HMPA, this metal-free protocol proceeds smoothly and tolerates a spectrum of functional groups. Furthermore, this strategy involves the process of double Csp³-S bond formation through the cleavage of multiple Csp³-H bonds for the first time. In the experiment, the researchers used many compounds, for example, 2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0Application of 6834-42-0).

2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Application of 6834-42-0

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Development of polymer-based new high performance thin-film nanocomposite nanofiltration membranes by vapor phase interfacial polymerization for the removal of heavy metal ions was written by Karki, Sachin;Ingole, Pravin G.. And the article was included in Chemical Engineering Journal (Amsterdam, Netherlands) in 2022.Name: Trimesoylchloride This article mentions the following:

The vapor phase interfacial polymerization is the new method for the development of thin-film nanocomposite (TFN) and thin-film composite (TFC) membranes. Generally, interfacial polymerization (IP) is done between aqueous phase monomers and organic phase monomers (containing organic solvent like n-hexane) but in this work, IP was done between aqueous phase monomer with vapor phase of organic monomer (TMC) which is the greener method. First time TFN membranes were prepared by vapor phase interfacial polymerization method. TiO₂ nanoparticles act as very good nanofillers to prepare the polymeric nanocomposite membranes to tackle the problem of heavy metal pollution in water. However, their weak interaction with the matrix phase is an issue that causes them to leach out during the filtration process of pressure-driven nanofiltration membrane. Functionalizing the TiO₂ nanoparticles with polar functional groups is a solution to this issue. After synthesizing carboxylic acid-functionalized TiO₂ (COOH-TiO₂) nanoparticles were incorporated in the TFN membranes while IP using DETA and TMC containing amine and acyl group monomers, resp. to modify the membrane surface. The effect of different loading concentrations of COOH-TiO₂ nanoparticles in TFN has been studied and compared with the TFC membrane. The prepared membranes are subjected to a cross-filtration system for removing Na⁺, Cu⁺², Hg⁺², and Pb⁺² from their resp. Na₂SO₄, CuSO₄, HgCl₂, and Pb(NO₃)₂ feed solutions The results of TFN membranes were compared with the TFC membrane. The outcomes have shown 87.03 ± 2% rejection of Na⁺, 86.89 ± 2% rejection of Cu⁺², 77.01 ± 2% rejection of Hg⁺² and 83.42 ± 1.5% rejection of Pb⁺² ions by using TFN membranes. The effect of the monomeric concentration on the performance of the developed membranes was also studied. The antifouling tendency of the membranes was analyzed as well by measuring different antifouling parameters like total fouling (F_T), flux recovery ratio (F_RR), reversible fouling (F_R) and irreversible fouling (F_IR). The results obtained are outstanding; incorporating nanomaterial results in lowering the irreversible fouling and enhancing the antifouling tendency. In the experiment, the researchers used many compounds, for example, Trimesoylchloride (cas: 4422-95-1Name: Trimesoylchloride).

Trimesoylchloride (cas: 4422-95-1) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Name: Trimesoylchloride

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

A novel series of [1,2,4]triazolo[4,3-a]pyridine sulfonamides as potential antimalarial agents: in silico studies, synthesis and in vitro evaluation was written by Karpina, Veronika R.;Kovalenko, Svitlana S.;Kovalenko, Sergiy M.;Drushlyak, Oleksandr G.;Bunyatyan, Natalya D.;Georgiyants, Victoriya A.;Ivanov, Vladimir V.;Langer, Thierry;Maes, Louis. And the article was included in Molecules in 2020.Computed Properties of C8H9Cl This article mentions the following:

For the development of new and potent antimalarial drugs, the virtual library with three points of randomization of novel [1,2,4]triazolo[4,3-a]pyridines bearing a sulfonamide fragment, e.g., I has been described. The library of 1561 compounds has been investigated by both virtual screening and mol. docking methods using falcipain-2 as a target enzyme. 25 Chosen hits were synthesized and evaluated for their antimalarial activity in vitro against Plasmodium falciparum. 3-Ethyl-N-(3-fluorobenzyl)-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide and 2-(3-chlorobenzyl)-8-(piperidin-1-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one showed in vitro good antimalarial activity with inhibitory concentration IC₅₀ = 2.24 and 4.98μM, resp. This new series of compounds may serve as a starting point for future antimalarial drug discovery programs. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Computed Properties of C8H9Cl).

1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Computed Properties of C8H9Cl

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Novel 6-N-arylcarboxamidopyrazolo[4,3-d]pyrimidin-7-one derivatives as potential anti-cancer agents was written by Devegowda, Vani N.;Kim, Jung Hyun;Han, Ki-Cheol;Yang, Eun Gyeong;Choo, Hyunah;Pae, Ae Nim;Nam, Ghilsoo;Choi, Kyung Il. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2010.Synthetic Route of C9H9ClO2 This article mentions the following:

A novel series of 3,5,6-trisubstituted pyrazolo[4,3-d]pyrimidin-7-one derivatives, especially 6-N-arylcarboxamidopyrazolo[4,3-d]pyrimidin-7-ones, were synthesized and evaluated for their in vitro anticancer activities against various human cancer cell lines. The inhibitory activities for several kinases have also been tested. The prepared compounds library exhibited significant anticancer activity towards HT-29 colon and DU-145 prostate cancer cell lines. The structure-activity relationships of the 6-N-arylcarboxamidopyrazolo[4,3-d]pyrimidin-7-one scaffold I at R¹, R² and R³ have been elucidated. Among the synthesized compounds, II (R = 3-Me) was the most active compound with GI₅₀ values of 0.44 μM and 1.07 μM against HT-29 and DU-145 cell lines, resp., and II (R = 4-tBu) was the most selective compound towards the colon cancer cell line. In the experiment, the researchers used many compounds, for example, 2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0Synthetic Route of C9H9ClO2).

2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Synthetic Route of C9H9ClO2

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Analysis of chemical composition of volatile oil from Stellaria yunnanensis franch by GC-MS was written by Li, Guijun;Wang, Fan. And the article was included in Guangdong Huagong in 2014.Application In Synthesis of 1-Chlorooctadecane This article mentions the following:

Volatile oil from Stellaria yunnanensis Franch was extracted via steam distillation GC-MS was used to analyze the chem. composition of volatile oil and peak area normalization method was used for quantification. Totally 40 compounds were separated and identified, mostly including vanillin (21.73%), acetovanillone (8.86%), tetradecanamide (6.97%), triphenylphosphine oxide (4.58%), 4-hydroxyacetyl-2-methoxyphenol (3.01%), 1-bromooctadecane (2.74%), 13-tetradecenyl acetate (1.57%), 3,5-dimethoxy-4-hydroxybenzaldehyde (1.28%), isovanillin (1.13%). In the experiment, the researchers used many compounds, for example, 1-Chlorooctadecane (cas: 3386-33-2Application In Synthesis of 1-Chlorooctadecane).

1-Chlorooctadecane (cas: 3386-33-2) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations.While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.Application In Synthesis of 1-Chlorooctadecane

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

New orally active cephalosporin esters was written by Yamada, Hirotada;Ueda, Shinji;Mutoh, Masayuki;Nagata, Hideo;Nouda, Hiroshi;Fukasawa, Masatomo;Okuda, Takao. And the article was included in Journal of Antibiotics in 1990.Electric Literature of C8H7ClO2 This article mentions the following:

The cephalopsorin I [R = 3-methyl-1,2,4-thiadiazol-5-yl(Q), R¹ = H] and its esters I [R¹ = CO₂CH₂O₂CR², R² = CMe₃, heterocyclic, Ph) were prepared Esters I (R = 1-methyl-5-tetrazolyl, 5-methyl-1,3,4-thiadiazol-2-yl, 1,2,4-thiadiazol-5-yl, R¹ = CO₂CH₂O₂CCMe₃) were also prepared I (R = Q, R¹ = H) had bactericidal activity comparable to that of cefotaxime and its ester I (R = Q, R¹ = CO₂CH₂O₂CCMe₃) gave high serum levels. In the experiment, the researchers used many compounds, for example, Chloromethyl benzoate (cas: 5335-05-7Electric Literature of C8H7ClO2).

Chloromethyl benzoate (cas: 5335-05-7) belongs to organic chlorides. Chlorination modifies the physical properties of hydrocarbons in several ways. These compounds are typically denser than water due to the higher atomic weight of chlorine versus hydrogen. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Electric Literature of C8H7ClO2

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Synthesis, Nematicidal Evaluation, and 3D-QSAR Analysis of Novel 1,3,4-Oxadiazole-Cinnamic Acid Hybrids was written by Chen, Jixiang;Chen, Yongzhong;Gan, Xiuhai;Song, Baojing;Hu, Deyu;Song, Baoan. And the article was included in Journal of Agricultural and Food Chemistry in 2018.Recommanded Product: 1-(Chloromethyl)-3-methylbenzene This article mentions the following:

A series of novel 1,3,4-oxadiazole-cinnamic acid hybrids were synthesized. The bioassays results indicated that the compounds (I), (II), (III), and (IV) showed excellent nematicidal activities against Tylenchulus semipenetrans with LC50/48 h values of 9.7 ± 1.6, 15.6 ± 2.8, 8.0 ± 0.5, and 19.8 ± 2.9 mg/L, resp., which were higher than avermectin (32.6 ± 4.5 mg/L) and fosthiazate (67.8 ± 1.7 mg/L). The low toxicity compound 26 with excellent nematicidal activity in vitro (LC50/48 h = 8.2 ± 1.2 mg/L) was designed based on the predictive CoMFA (q2 = 0.795, r2 = 0.921) and CoMSIA (q² = 0.762, r² = 0.912) models. The control effect of compound (V) was 69.8% at an ED of 1.0 g/plant in field experiment, which effect was superior to fosthiazate (67.2%). This work indicated 1,3,4-oxadiazole-cinnamic acid hybrids may be used as potential nematicides. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Recommanded Product: 1-(Chloromethyl)-3-methylbenzene).

1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9) belongs to organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Recommanded Product: 1-(Chloromethyl)-3-methylbenzene

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Stereoselective protonation of 2-methyl-1-tetralone lithium enolate catalyzed by salan-type diamines was written by Lowicki, Daniel;Watral, Justyna;Jelecki, Maciej;Bohusz, Wiktor;Kwit, Marcin. And the article was included in Tetrahedron in 2021.SDS of cas: 76-83-5 This article mentions the following:

An efficient enantioselective protonation of 2-methyl-1-tetralone lithium enolate catalyzed by salan-type diamines I (Y = H, Me; X = H, OH, OMe; Z = t-Bu, H, NO₂, Br, OMe; R = H, t-Bu, triphenylmethyl) and IInod t-bu was reported. A broad series of salan-type catalysts I and II was synthesized, including several previously unknown, and subsequently tested in the title reaction. For the first time, a chiral amine I and II used as organocatalyst has shown better results than as stoichiometric protonating agent. Application of only 10 mol% of salan I and II allows to obtain the (S)-2-methyl-1-tetralone with high yield and enantiomeric excess up to 75%. The DFT calculations of the structure of the catalyst and its complex with lithium enolate were conducted, which makes it possible to propose a likely reaction mechanism. In the experiment, the researchers used many compounds, for example, (Chloromethanetriyl)tribenzene (cas: 76-83-5SDS of cas: 76-83-5).

(Chloromethanetriyl)tribenzene (cas: 76-83-5) belongs to organic chlorides. Chlorination modifies the physical properties of hydrocarbons in several ways. These compounds are typically denser than water due to the higher atomic weight of chlorine versus hydrogen. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.SDS of cas: 76-83-5

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics