scholarly journals PREDICTION OF LOG P AND SPECTRUM OF QUERCETINE, GLUCOSAMINE, AND ANDROGRAPHOLIDE AND ITS CORRELATION WITH LABORATORY ANALYSIS

2016 ◽  
Vol 8 (11) ◽  
pp. 33 ◽  
Author(s):  
Sandra Megantara ◽  
Mutakin Mutakin ◽  
Jutti Levita
Keyword(s):  
Ab Initio ◽  
1H Nmr ◽  
13C Nmr ◽  
Forecast Error ◽  
Computational Prediction ◽  
Percentage Error ◽  
Log P ◽  
P Value ◽  
Absolute Deviation ◽  
R Value

Objective: This study was aimed to confirm the result of computational prediction of log P and spectrum (ultraviolet-visible, 1H-NMR, 13C-NMR) of quercetin, glucosamine and andrographolide with laboratory analysis.Methods: Quercetine, glucosamine and andrographolide, were downloaded from ChemSpider and were geometry optimised. Log P and spectrum were calculated and predicted and the data obtained were compared with laboratory results. The correlation was calculated by employing mean absolute deviation (MAD), mean square error (MSE), mean forecast error (MFE), and mean absolute percentage error (MAPE) parameters.Results: The smallest energy value of geometry optimisation was provided by ab initio method. Log P prediction showed good accuracy, with r-value 0.995 and p-value 0.05 respectively. The error parameters were: MAD 0.19; MSE 0.06; MFE 0.16, and MAPE 8.62%, respectively. Prediction of λ maximum by ab initio, semiempirical, and molecular mechanics were respectively: MAD 2.67, 6.67, and 28.67; MSE 8.67, 45.33, and 830; MFE 2.67, 6.67, and 28.67; and MAPE 1.10%, 2.79%, and 11.99%; r-value 0.997, 0.997, and 0.979; and p-value 0.044, 0.043, and 0.129. 1H-NMR and 13C-NMR spectra prediction were: MAD 0.73 and 1.58; MSE 1.15 and 7.41; MFE 0.27 and 0.69; MAPE 18.35% and 2.68%; r-value 0.942 and 0.986; and p-value 0.001 and 0.001.Conclusion: There is a positive correlation between computational ab initio calculation method with experimental results in predicting log P and spectrum of quercetine, glucosamine, and andrographolide.

SERUM PROLACTINE LEVEL IN PATIENTS OF PSORIASIS VULGARIS AND ITS CORRELATION WITH DISEASE SEVERITY: A CASE-CONTROL STUDY

2019 ◽  
Vol 3 (6) ◽  
Author(s):  
Pawan Kumar Saini ◽  
Devendra Yadav ◽  
Rozy Badyal ◽  
Suresh Jain ◽  
Arti Singh ◽  
...  
Keyword(s):  
Disease Severity ◽  
Prolactin Level ◽  
Case Control Study ◽  
Statistical Significance ◽  
Case Control ◽  
Serum Prolactin ◽  
P Value ◽  
Serum Prolactin Level ◽  
R Value ◽  
Control Study

Background: Psoriasis is an autoimmune chronic inflammatory disorder affecting the skin mediated by T-lymphocytes resulting in production of cytokines which cause hyperproliferation of keratinocytes.  Several factors and hormones like Prolactin have an action similar to these cytokines in promoting the multiplication of keratinocytes and other cells like lymphocytes and epithelial cells may have a role on the etiopathogenesis of psoriasis. Aim:-The aim of study is to compare the serum Prolactin levels in patients of psoriasis with a control group. Setting and study design: This is a case-control study conducted in the department of Dermatology, Venereology and Leprosy GMC, Kota over a period of 1year from July 2017 to June 2018 Material and method: The study included 100 cases of psoriasis (60 males and 40 females) and 100 controls similar for age and sex. Serum Prolactin levels were measured by ECLIA and results were obtained. Statistical analysis: Mean and standard deviation were calculated for each variable. Statistical significance of the results was analyzed using correlation analysis (Pearson correlation coefficient) and independent samples t-test. Statistical significance was assumed at p value<0.05. Result: Serum Prolactin level was significantly higher in cases of psoriasis compared to controls (p-value <0.001). PASI score and serum Prolactin levels were found to have a positive correlation (r value = 0.337; p-value: 0.001). No significant  correlation was found between serum levels of Prolactin and duration of disease r value= -0.034, P value =0.733). Serum Prolactin level was higher in male patients compared to females patients. Conclusion:- High serum Prolactin may be a biological marker of disease severity in psoriasis and may have a role in the pathogenesis of psoriasis. Further studies with large sample size are required to confirm this hypothesis.

PENENTUAN NILAI PARAMETER LIPOFILITAS SENYAWA 4-KLOROBENZOILTIOUREA DAN UJI POTENSIASI TERHADAP TIOPENTAL PADA MENCIT PUTIH (Mus musculus)

2019 ◽  
Vol 4 (1) ◽  
pp. 1
Author(s):  
Dini Kesuma
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Electronic Properties ◽  
Mus Musculus ◽  
Log P ◽  
P Value ◽  
Lead Compounds ◽  
Significant Difference ◽  
Central Nervous System Depressant ◽  
The Central Nervous System

Synthesis of the 4-chlorobenzoylthiourea compound was carried out by acylating thiourea with 4-chlorobenzoyl chloride. The 4-chlorobenzoylthiourea compound  will increase the lipophilic and the electronic properties other than the lead compounds of benzoylthiourea in order to, by expectation, raise the central nervous system depressant as well. The lipophilic would affect the ability of the compounds in penetrating biological membranes, which is highly dependent on the solubility of the drug within lipid/water. Log P is the most common method used in determining the parameter value. This experiment was to mix two dissolvents (octanol and water) which are immissible. The both levels of the compounds were carefully observed by a spectrophotometer UV-Vis. From the test, the result of log P value of the 4-chlorobenzoylthiourea compound was 2.32, while the theoretical log P value of the compounds, by using the π Hansch-Fujita method is 1.62 and the f Rekker-Mannhold method is 2.225. Consequently, the result of the test shows that there is a significant difference between the progress experiment and both theoretical log P methods. Moreover, in the test of the central nervous system depressant through the potentiation test to thiopental using mice indicates that the 4-chlorobenzoylthiourea compound have potentiation effects to thiopental compared to the lead compounds of benzoylthiourea.

Synthesis and Biological Evaluation of Various New Substituted 1,3,4-oxadiazole-2-thiols

2008 ◽  
Vol 59 (4) ◽  
Author(s):  
Gabriela Laura Almajan ◽  
Stefania Felicia Barbuceanu ◽  
Ioana Saramet ◽  
Mihaela Dinu ◽  
Cristian Vasile Doicin ◽  
...  
Keyword(s):  
Biological Activity ◽  
Plant Growth ◽  
1H Nmr ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Biological Evaluation ◽  
Ethyl Chloroacetate ◽  
Low Concentrations ◽  
Synthesis And Biological Evaluation

5-[4-(4X-phenylsulfonyl)phenyl]-1,3,4-oxadiazole-2-thiols, X=H, Cl, Br, reacted with ethyl chloroacetate to give S-alkylated compounds. Aminomethylation of the thione form of oxadiazoles yielded N(3)-derivatives. All the products have been characterized by elemental analysis, IR, 1H-NMR and 13C-NMR. The plant-growth regulating effects of the title compounds were examined. From the biological activity results, we found that most compounds showed weak stimulatory activities at low concentrations.

Synthesis and Spectral Characterization of New S-Alkylated 1,2,4-Triazoles as Potential Biological Agents

2017 ◽  
Vol 68 (10) ◽  
pp. 2436-2439
Author(s):  
Stefania Felicia Barbuceanu ◽  
Laura Ileana Socea ◽  
Constantin Draghici ◽  
Elena Mihaela Pahontu ◽  
Theodora Venera Apostol ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Spectral Data ◽  
1H Nmr ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Ethyl Bromide ◽  
Spectral Characterization ◽  
Basic Medium ◽  
Phenacyl Bromide

In the work we presented the behavior of 5-(4-(4-X-phenylsulfonyl)phenyl)-4-(n-propyl)-2H-1,2,4-triazole-3(4H)-thiones (X= Cl or Br) with some alkylation agents. Thus, new S-alkylated 1,2,4-triazole derivatives were synthesized by reaction of the corresponding 1,2,4-triazole-3-thione derivatives with different �-halogenated compounds (ethyl bromide, ethyl chloroacetate or phenacyl bromide), in basic medium. The structures of synthesized compounds were elucidated by spectral data (1H-NMR, 13C-NMR, mass spectrometry) and elemental analysis.

Benzimidazole Derivatives as Potential Antimicrobial and Antiulcer Agents: A Mini Review

2019 ◽  
Vol 19 (16) ◽  
pp. 1292-1297 ◽  
Author(s):  
Ali Mohd Ganie ◽  
Ayaz Mahmood Dar ◽  
Fairooz Ahmad Khan ◽  
Bashir Ahmad Dar
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
1H Nmr ◽  
13C Nmr ◽  
Benzimidazole Derivatives ◽  
Spectroscopic Techniques ◽  
One Pot ◽  
Biological Screening ◽  
Elemental Analyses ◽  
Characterization Studies

:Here in we report the number of strategies for the synthesis of differently substituted benzimidazole derivatives. The protocols involved in the syntheses of these derivatives were one-pot or multi-component. The characterization studies of these derivatives were carried by using different spectroscopic techniques (1H NMR, 13C NMR and MS) and elemental analyses. The biological screening studies revealed that these benzimidazole derivatives show potential antibacterial as well as antifungal behavior. These benzimidazole derivatives not only depicted potential antiulcer properties but also showed moderate to good anticancer/cytotoxic behavior against different cancer cell lines.

The Electron Effect of Aromatic Group: Control Conformation of 2-Aromatic Cyclododecanone Derivatives

2020 ◽  
Vol 24 (10) ◽  
pp. 1139-1147
Author(s):  
Yang Mingyan ◽  
Wang Daoquan ◽  
Wang Mingan
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Coupling Constants ◽  
The Other ◽  
Repulsive Interaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electron Effect ◽  
Group Control

2-Phenylcyclododecanone and 2-cyclohexylcyclododecanone derivatives were synthesized and characterized by 1H NMR, 13C NMR, HR-ESI-MS and X-ray diffraction. Their preferred conformations were analyzed by the coupling constants in the 1H NMR spectra and X-ray diffraction, which showed the skeleton ring of these derivatives containing [3333]-2-one conformation, and the phenyl groups were located at the side-exo position of [3333]-2-one conformation due to the strong π-π repulsive interaction between the π- electron of benzene ring and π-electron of carbonyl group. The cyclohexyl groups were located at the corner-syn or the side-exo position of [3333]-2-one conformation depending on the hindrance of the other substituted groups. The π-π electron effect played a crucial role in efficiently controlling the preferred conformation of 2-aromatic cyclododecanone and the other 2-aromatic macrocyclic derivatives with the similar preferred square and rectangular conformations.

Synthesis and Anticonvulsant Activity of 3-(alkylamino, alkoxy)-1,3,4,5- Tetrahydro-2H-benzo [b] azepine-2-one Derivatives

2018 ◽  
Vol 17 (6) ◽  
pp. 448-457 ◽  
Author(s):  
Xia Huang ◽  
Tie Chen ◽  
Rong-Bi Han ◽  
Feng-Yu Piao
Keyword(s):  
1H Nmr ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Anticonvulsant Activity ◽  
Mass Spectra ◽  
Maximal Electroshock ◽  
Test Compound ◽  
Maximal Electroshock Test ◽  
Mes Test ◽  
Structure Activity

Background & Objective: A series of novel 3-Substituted-1,3,4,5-Tetrahydro-2H-benzo [b] azepine-2-one Derivatives (4, 5, 7, 10, 12, 5a-j, 8a-e) were synthesized from 1,2,3,4-Tetrahydro-1- naphthalenone. The structures of these compounds were confirmed by IR, 1H NMR, 13C NMR, MASS spectra and elemental analysis. Their anticonvulsant activity was evaluated by the maximal electroshock (MES) test, subcutaneous pentylenetetrazol (scPTZ) test, and their neurotoxicity was evaluated by the rotarod neurotoxicity test. Compound 4 showed the maximum anticonvulsant activity against the maximal electroshock test (ED50=26.4, PI =3.2) and against the subcutaneous pentylenetetrazol test (ED50=40.2, PI =2.1). Conclusion: Possible structure-activity relationship was discussed.

scholarly journals Green Synthetic Protocol for (E)-1-Aryl-3-(2-morpholinoquinolin- 3-yl)prop-2-en-1-ones and Their Antimicrobial Activity

2019 ◽  
Vol 31 (9) ◽  
pp. 1895-1898
Author(s):  
Relangi Siva Subrahmanyam ◽  
Venkateswara Rao Anna
Keyword(s):  
Antimicrobial Activity ◽  
Spectral Data ◽  
1H Nmr ◽  
13C Nmr ◽  
Mass Spectral Data ◽  
In Vitro Antimicrobial Activity ◽  
Mass Spectral ◽  
Fungal Organisms

We report here an easy, efficient and green synthetic protocol for the (E)-1-aryl-3-(2-morpholinoquinolin-3-yl)prop-2-en-1-ones by the Claisen-Schmidt condensation of 2-morpholinoquinoline-3-carbaldehyde and different substituted acetophenones by using 1-butyl-3-methylimidazolium tetrafluoroborate (Bmim)BF4. The compounds were characterized by using 1H NMR, 13C NMR and mass spectral data and screened there in vitro antimicrobial activity against different bacterial and fungal organisms.

scholarly journals Role of the Anilinium Ion on the Selective Polymerization of Anilinium 2-Acrylamide-2-methyl-1-propanesulfonate

Polymers ◽  
2021 ◽  
Vol 13 (14) ◽  
pp. 2349
Author(s):  
Alain Salvador Conejo-Dávila ◽  
Marco Armando Moya-Quevedo ◽  
David Chávez-Flores ◽  
Alejandro Vega-Rios ◽  
Erasto Armando Zaragoza-Contreras
Keyword(s):  
Cyclic Voltammetry ◽  
Optical Properties ◽  
Thermal Properties ◽  
Free Radical ◽  
1H Nmr ◽  
Molecular Interactions ◽  
13C Nmr ◽  
Oxidative Polymerization ◽  
Cyclic Voltammetry Analysis

The development of anilinium 2-acrylamide-2-methyl-1-propanesulfonate (Ani-AMPS) monomer, confirmed by 1H NMR, 13C NMR, and FTIR, is systematically studied. Ani-AMPS contains two polymerizable functional groups, so it was submitted to selective polymerization either by free-radical or oxidative polymerization. Therefore, poly(anilinium 2-acrylamide-2-methyl-1-propanesulfonic) [Poly(Ani-AMPS)] and polyaniline doped with 2-acrylamide-2-methyl-1-propanesulfonic acid [PAni-AMPS] can be obtained. First, the acrylamide polymer, poly(Ani-AMPS), favored the π-stacking of the anilinium group produced by the inter- and intra-molecular interactions and was studied utilizing 1H NMR, 13C NMR, FTIR, and UV-Vis-NIR. Furthermore, poly(Ani-AMPS) fluorescence shows quenching in the presence of Fe2+ and Fe3+ in the emission spectrum at 347 nm. In contrast, the typical behavior of polyaniline is observed in the cyclic voltammetry analysis for PAni-AMPS. The optical properties also show a significant change at pH 4.4. The PAni-AMPS structure was corroborated through FTIR, while the thermal properties and morphology were analyzed utilizing TGA, DSC (except PAni-AMPS), and FESEM.

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