scholarly journals Synthesis, Molecular Docking, Druglikeness Analysis, and ADMET Prediction of the Chlorinated Ethanoanthracene Derivatives as Possible Antidepressant Agents

2020 ◽  
Vol 10 (21) ◽  
pp. 7727
Author(s):  
Mujeeb A. Sultan ◽  
Mansour S. A. Galil ◽  
Mohyeddine Al-Qubati ◽  
Mufeed M. Omar ◽  
Assem Barakat
Keyword(s):  
Molecular Docking ◽  
Steric Effect ◽  
Diels Alder ◽  
Vinyl Sulfone ◽  
Nmr Spectrum ◽  
Antidepressant Agents ◽  
Anti Isomer ◽  
Further Development ◽  
Depressant Drug ◽  
Phenyl Vinyl

Ethanoanthracene cycloadducts (5–7) anti, (5–7) syn, and (5–7) dec have been synthesized from the Diels–Alder (DA) reaction of diene 1,8-dichloroanthracene 2, with the dienophiles; acrylonitrile 3, 1-cynavinyl acetate 4, and phenyl vinyl sulfone 5, individually. The steric effect of dienophile substituents were more favorable toward the anti-isomer formation as deduced from 1H-NMR spectrum. The cheminformatics prediction for (5–7) anti and (5–7) syn was investigated. The in silico anticipated anti-depression activity of the (5–7) anti and (5–7) syn compounds were investigated and compared to maprotiline 9 as reference anti-depressant drug. The study showed that steric interactions play a crucial role in the binding affinity of these compounds to the representative models; 4xnx, 2QJU, and 3GWU. The pharmacokinetic and drug-like properties of (5–7) anti and (5–7) syn exhibited that these compounds could be represented as potential candidates for further development into antidepressant-like agents.

scholarly journals Substituent Effects on Regioselectivity of the Diels-Alder Reactions: Reactions of 10-Allyl-1,8-dichloroanthracene with 2-Chloroacrylonitrile, 1-Cyanovinyl Acetate and Phenyl Vinyl Sulfone

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Mujeeb A. Sultan ◽  
Usama Karama
Keyword(s):  
Nmr Spectra ◽  
Steric Effect ◽  
Substituent Effects ◽  
Alder Reaction ◽  
Diels Alder ◽  
Vinyl Sulfone ◽  
Diels Alder Reaction ◽  
Phenyl Vinyl

Diels-Alder reaction of 10-allyl-1,8-dichloroanthracene (3) with 2-chloroacrylonitrile (4) and 1-cyanovinyl acetate (5) gives exclusively theorthoisomer while its reaction with phenyl vinyl sulfone (10) yields a mixture of two isomeric adducts with priority toorthoisomer. The reactions proceeded under microwave condition in xylene. Configurations of these isomers have been assigned with the help of NMR spectra. The results indicated that the steric effect is dominating toward the isomer regioselectivity in the Diels-Alder reaction of the present compounds.

Access to Variously Substituted 5,6,7,8-Tetrahydro-3H-quinazolin-4-ones via Diels–Alder Adducts of Phenyl Vinyl Sulfone to Cyclobutene-Annelated Pyrimidinones

2006 ◽  
Vol 2006 (12) ◽  
pp. 2753-2765 ◽  
Author(s):  
Suryakanta Dalai ◽  
Vladimir N. Belov ◽  
Shamil Nizamov ◽  
Karsten Rauch ◽  
Dirk Finsinger ◽  
...  
Keyword(s):  
Diels Alder ◽  
Vinyl Sulfone ◽  
Phenyl Vinyl

scholarly journals A novel LC-MS method development and validation for the determination of phenyl vinyl sulfone in eletriptan hydrobromide

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Indhu Priya Mabbu ◽  
G. Sumathi ◽  
N. Devanna
Keyword(s):  
Method Development ◽  
Limit Of Detection ◽  
Vinyl Sulfone ◽  
Limit Of Quantification ◽  
Relative Standard ◽  
Pressure Chemical Ionization ◽  
Pressure Chemical ◽  
Development And Validation ◽  
Phenyl Vinyl

Abstract Background The aim of the present method is to develop and validate a specific, sensitive, precise, and accurate liquid chromatography-mass spectrometry (LC-MS) method for the estimation of the phenyl vinyl sulfone in the eletriptan hydrobromide. The effective separation of the phenyl vinyl sulfone was achieved by the Symmetry C18 (50 × 4.6 mm, 3.5 μm) column and a mobile phase composition of 0.1%v/v ammonia buffer to methanol (5:95 v/v), using 0.45 ml/min flow rate and 20 μl of injection volume, with methanol used as diluent. The phenyl vinyl sulfone was monitored on atomic pressure chemical ionization mode mass spectrometer with positive polarity mode. Results The retention time of phenyl vinyl sulfone was found at 2.13 min. The limit of detection (LOD) and limit of quantification (LOQ) were observed at 1.43 ppm and 4.77 ppm concentration respectively; the linear range was found in the concentration ranges from 4.77 to 27.00 ppm with regression coefficient of 0.9990 and accuracy in the range of 97.50–102.10%. The percentage relative standard deviation (% RSD) for six replicates said to be injections were less than 10%. Conclusion The proposed method was validated successfully as per ICH guidelines. Hence, this is employed for the determination of phenyl vinyl sulfone in the eletriptan hydrobromide.

Fusing Nickelocene and Cyclopentadiene by Two Silyl Bridges. Synthesis and 1H, 13C, and 29Si NMR Investigation of a Paramagnetic Building Block for High-Nuclear Metallocenes

1994 ◽  
Vol 49 (6) ◽  
pp. 763-769 ◽  
Author(s):  
Monika Fritz ◽  
Johann Hiermeier ◽  
Frank H. Köhler
Keyword(s):  
Building Block ◽  
Nmr Spectra ◽  
29Si Nmr ◽  
Nmr Spectrum ◽  
Anti Isomer ◽  
Bridging Ligand ◽  
Cyclopentadienyl Anion ◽  
C Nmr

Two isomers of tetrahydro-4,4,8,8-tetramethyl-4,8-disila-s-indacene (LH2) were monodeprotonated and treated with cyclopentadienyl anion and NiBr2(THF)1,5 to give a 72% yield of the mixed nickelocene CpNi(LH) where a cyclopentadiene is fused to a nickelocene. The analysis of the paramagnetic 1H, 13C, and 29Si NMR spectra demonstrated that the syn and anti isomer of CpNi(LH) formed in a ratio of 5/1. Both isomers could be deprotonated to yield the anion CpNi(L-). According to its 13C NMR spectrum the bridging ligand L is not planar

scholarly journals Elucidating the Mechanisms of Action of Lianhua Qingwen decoction for the Treatment of COVID-19 via Systems Pharmacology Approaches

2021 ◽  
Author(s):  
Xiting Wang ◽  
Tao Lu
Keyword(s):  
Molecular Docking ◽  
Blood Circulation ◽  
Interaction Network ◽  
Enrichment Analysis ◽  
Detection Algorithm ◽  
Network Pharmacology ◽  
Systems Pharmacology ◽  
Protein Protein Interaction ◽  
Further Development ◽  
Protein Protein Interaction Network

Abstract Due to the severity of the COVID-19 epidemic, to identify a proper treatment for COVID-19 is of great significance. Traditional Chinese Medicine (TCM) has shown its great potential in the prevention and treatment of COVID-19. One of TCM decoction, Lianhua Qingwen decoction displayed promising treating efficacy. Nevertheless, the underlying molecular mechanism has not been explored for further development and treatment. Through systems pharmacology and network pharmacology approaches, we explored the potential mechanisms of Lianhua Qingwen treating COVID-19 and acting ingredients of Lianhua Qingwen decoction for COVID-19 treatment. Through this way, we generated an ingredients-targets database. We also used molecular docking to screen possible active ingredients. Also, we applied the protein-protein interaction network and detection algorithm to identify relevant protein groupings of Lianhua Qingwen. Totally, 605 ingredients and 1,089 targets were obtained. Molecular Docking analyses revealed that 35 components may be the promising acting ingredients, 7 of which were underlined according to the comprehensive analysis. Our enrichment analysis of the 7 highlighted ingredients showed relevant significant pathways that could be highly related to their potential mechanisms, e.g. oxidative stress response, inflammation, and blood circulation. In summary, this study suggests the promising mechanism of the Lianhua Qingwen decoction for COVID-19 treatment. Further experimental and clinical verifications are still needed.

scholarly journals Crystal structure of (2R*,3aR*)-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b]isoxazole

2017 ◽  
Vol 73 (1) ◽  
pp. 85-87
Author(s):  
Yaiza Hernández ◽  
Isidro Marcos ◽  
Narciso M. Garrido ◽  
Francisca Sanz ◽  
David Diez
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dipolar Cycloaddition ◽  
Vinyl Sulfone ◽  
Compound C ◽  
Phenyl Vinyl

The title compound, C12H15NO3S, was prepared by 1,3-dipolar cycloaddition of 3,4-dihydro-2H-pyrrole 1-oxide and phenyl vinyl sulfone. In the molecule, both fused five-membered rings display a twisted conformation. In the crystal, C—H...O hydrogen bonds link neighbouring molecules, forming chains running parallel to thebaxis.

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