scholarly journals Investigation of Experimental and In Silico Physicochemical Properties of Thiazole-Pyridinium Anti-Acetylcholinesterase Derivatives with Potential Anti-Alzheimer’s Activity

2020 ◽  
Vol 27 (3) ◽  
pp. 366-377
Author(s):  
Golaleh Ghotbi ◽  
Maryam Hamzeh-Mivehroud ◽  
Arezou Taghvimi ◽  
Soodabeh Davaran ◽  
Siavoush Dastmalchi
Keyword(s):  
Physicochemical Properties ◽  
In Silico ◽  
High Performance ◽  
Acetylcholinesterase Activity ◽  
Log P ◽  
Target Tissue ◽  
In Silico Studies ◽  
Chromatographic Condition ◽  
Rf Values ◽  
Layer Chromatography

Background: Physicochemical properties play important role in fundamental issues like absorption and distribution of pharmaceuticals to the target tissue. This is particularly importantfor drugs acting in central nervous system (CNS). In this study, physicochemical properties of previously synthesized thiazole-pyridinium derivatives with anti-acetylcholinesterase activity and possible anti-Alzheimer effect were studied. Methods: Partition coefficient (n-octanol/water) and chromatographic Rf values for the studied compounds were determined using shake flask and high performance thin layer chromatography(HPTLC) methods, respectively. Different druglikeness properties of the compounds were also calculated using available software and web-servers. Results: The experimentally determined logarithm of partition coefficients (log P) for the studied compounds were in the range of -1.00 to -0.38. The Rf values for the studied compounds under the applied chromatographic condition ranged between 0.38 to 0.58. Moreover, calculated physicochemical properties, and druglikeness scores of the studied thiazole-pyridiniumderivatives and matching piperidine analogues were predicted. Furthermore, some ADMETfeatures of studied compounds like toxicity and metabolism by CYP450 (2C9, 2D6, 3A4, 1A2and 2C19) enzymes were predicted. Conclusion: The ranges of experimental and calculated LogP values for the studied thiazolepyridinumswere close. However, the determined Rf values showed relatively better correlation to the predicted LogP values indicating the suitability of used chromatographic method for comparing the lipophilicity of the positively charged pyridinium derivatives. The studied compounds were predicted to pass GI membrane and reach the CNS where they can exert their effects. In silico studies indicate that the piperidine counterparts of the studied thiazolepyridiniumsmay represent anti-Alzheimer agents with improved druglikeness properties.

Amino Acids Sequence-based Analysis of Arginine Deiminase from Different Prokaryotic Organisms: An In Silico Approach

2020 ◽  
Vol 14 (3) ◽  
pp. 235-246
Author(s):  
Sara Abdollahi ◽  
Mohammad H. Morowvat ◽  
Amir Savardashtaki ◽  
Cambyz Irajie ◽  
Sohrab Najafipour ◽  
...  
Keyword(s):  
Amino Acid ◽  
Physicochemical Properties ◽  
Sequence Alignment ◽  
Multiple Sequence Alignment ◽  
In Silico ◽  
Bacterial Species ◽  
Arginine Deiminase ◽  
Antitumor Effects ◽  
Multiple Sequence ◽  
In Silico Studies

Background: Arginine deiminase is a bacterial enzyme, which degrades L-arginine. Some human cancers such as hepatocellular carcinoma (HCC) and melanoma are auxotrophic for arginine. Therefore, PEGylated arginine deiminase (ADI-PEG20) is a good anticancer candidate with antitumor effects. It causes local depletion of L-arginine and growth inhibition in arginineauxotrophic tumor cells. The FDA and EMA have granted orphan status to this drug. Some recently published patents have dealt with this enzyme or its PEGylated form. Objective: Due to increasing attention to it, we aimed to evaluate and compare 30 arginine deiminase proteins from different bacterial species through in silico analysis. Methods: The exploited analyses included the investigation of physicochemical properties, multiple sequence alignment (MSA), motif, superfamily, phylogenetic and 3D comparative analyses of arginine deiminase proteins thorough various bioinformatics tools. Results: The most abundant amino acid in the arginine deiminase proteins is leucine (10.13%) while the least amino acid ratio is cysteine (0.98%). Multiple sequence alignment showed 47 conserved patterns between 30 arginine deiminase amino acid sequences. The results of sequence homology among 30 different groups of arginine deiminase enzymes revealed that all the studied sequences located in amidinotransferase superfamily. Based on the phylogenetic analysis, two major clusters were identified. Considering the results of various in silico studies; we selected the five best candidates for further investigations. The 3D structures of the best five arginine deiminase proteins were generated by the I-TASSER server and PyMOL. The RAMPAGE analysis revealed that 81.4%-91.4%, of the selected sequences, were located in the favored region of arginine deiminase proteins. Conclusion: The results of this study shed light on the basic physicochemical properties of thirty major arginine deiminase sequences. The obtained data could be employed for further in vivo and clinical studies and also for developing the related therapeutic enzymes.

DEVELOPMENT OF HPTLC METHOD FOR THE ESTIMATION OF ONDANSETRON AND RANITIDINE IN COMBINED DOSAGE FORM

INDIAN DRUGS ◽  
2015 ◽  
Vol 52 (12) ◽  
pp. 42-48
Author(s):  
P. J. Patel ◽  
◽  
D. A Shah ◽  
F. A. Mehta ◽  
U. K. Chhalotiya
Keyword(s):  
Thin Layer ◽  
Stationary Phase ◽  
Thin Layer Chromatography ◽  
Silica Gel ◽  
High Performance ◽  
Dosage Form ◽  
Solvent System ◽  
Rf Values ◽  
Layer Chromatography ◽  
Hptlc Method

A simple, sensitive and precise high performance thin layer chromatographic (HPTLC)method has been developed for the estimation of ondansetron (OND) and ranitidine (RAN) in combination. The method was employed on thin layer chromatography (TLC) and aluminium plates were precoated with silica gel 60 F254 as the stationary phase, while the solvent system was methanol. The Rf values were observed to be 0.5 ± 0.02, and 0.3 ± 0.02 for OND and RAN, respectively. The separated spots were densitometrically analyzed in absorbance mode at 299 nm. This method was linear in the range of 25-300 ng/band for OND and 50-600 ng/band for RAN. The limits of detection for OND and RAN were found to be 3.47 and 1.83 ng/band, respectively. The limits of quantification for OND and RAN were found to be 10.53 and 5.55 ng/band, respectively. The proposed method was validated with respect to linearity, accuracy, precision and robustness. The method was successfully applied to the estimation of OND and RAN in combined dosage form.

FINGER PRINTING ANALYSIS OF THE PHENOLS FROM HOLOPTELEA INTEGRIFOLIA (ROXB.) PLANT LEAVES USING HPTLC

INDIAN DRUGS ◽  
2017 ◽  
Vol 54 (09) ◽  
pp. 67-71
Author(s):  
R. C. Sutar ◽  
◽  
D. S Musmade
Keyword(s):  
High Performance ◽  
Methanolic Extract ◽  
Phytochemical Analysis ◽  
Phytochemical Screening ◽  
Plant Leaves ◽  
Methanol Extracts ◽  
Finger Printing ◽  
Rf Values ◽  
Layer Chromatography ◽  
Tungsten Lamp

The present study was conducted to identify the phenols from methanol extracts (MHI) of medicinally and economically useful leaves of Holoptelea integrifolia (Roxb.) plant using High Performance Thin Layer Chromatography (HPLC) technique. Preliminary phytochemical screening was done and HPTLC studies were carried out on CAMAG HPTLC system equipped with Linomat V applicator (Switzerland). Densitometric scanning was performed with Camag TLC scanner IV in the reflectance absorbance mode at 540 nm and operated by Win CATS software (1.4.6 Camag) with the help of tungsten lamp. Preliminary phytochemical screening of methanolic extract of Holoptelea integrifolia showed the presence of steroids, alkaloids, flavonoids, proteins, phenols and carbohydrates. HPT LC finger printing of phenols of methanolic extract of leaf revealed seven polyvalent phytoconstituents (7 peaks) and corresponding ascending order of Rf values in the range of 0.15 to 0.75. From the results of preliminary phytochemical analysis and above Rf values, we have concluded the presence of phenols in methanol extracts.

scholarly journals High Performance Thin Layer Chromatography Fingerprinting Analysis of Piper betle L. Leaves

2021 ◽  
pp. 8-15
Author(s):  
Ramdas N. Kale ◽  
Ravindra Y. Patil
Keyword(s):  
Thin Layer ◽  
Thin Layer Chromatography ◽  
High Performance ◽  
Methanolic Extract ◽  
Chemical Constituents ◽  
Piper Betle ◽  
Soxhlet Apparatus ◽  
Rf Values ◽  
Pharmacologically Active ◽  
Layer Chromatography

Introduction: Many modern medicines used today based on plants and plant products. Piper betle is generally known as the betle vine, it is an important medicinal and recreational plant. High performance thin layer chromatography (HPTLC) is an advanced powerful analytical method with more separation power, high performance and superior reproducibility than classic thin layer chromatography (TLC). A chromatographic fingerprint of a plant extract is a chromatographic pattern of some common chemical constituents of pharmacologically active and/or chemical characteristics. Chromatographic fingerprints are useful in authentication and identification of plant. Objectives:  Objectives of present research was to establish HPTLC fingerprinting of methanolic extract of Piper betle L. leaves. Materials and Methods: Methanolic extract of Piper betle leaves was prepared using soxhlet apparatus. HPTLC studies were performed using a CAMAG HPTLC system equipped with automatic TLC sampler-4 (ATS 4), TLC scanner 4, and vision CATS 3.0 software. Results: The study revealed the presence of alkaloids with Rf value 0.65, flavonoids with Rf values 0.19, 0.29, 0.72, 0.95., and phenolic compound with Rf value 0.7. Conclusion: The HPTLC fingerprinting profile developed for the methanolic extract of Piper betle L. leaves will help in proper identification of the plant.Piper betle

scholarly journals High Performance Thin Layer Chromatography Fingerprinting Studies of Croton klotzschianus (Wight) Thw.

2021 ◽  
Vol 69 (2) ◽  
Author(s):  
Suresh J ◽  
Saravana Ganthi A
Keyword(s):  
Thin Layer ◽  
Thin Layer Chromatography ◽  
High Performance ◽  
Long Wavelength ◽  
Commercial Purpose ◽  
Rf Values ◽  
Marker Compounds ◽  
Ethanol Extracts ◽  
Effective Drugs ◽  
Layer Chromatography

Most of the traditional medicinal plants in India are not scientifically validated. Scientific evaluation along with traditional knowledge is essential to obtain effective drugs for commercial purpose. The present study was aimed at High Performance Thin Layer Chromatography (HPTLC) analysis of ethanol extracts of leaf, stem and root of Croton klotzschianus. The chemical fingerprint through HPTLC Studies was carried out as per the standard method. The HPTLC shows ethanolic extracts of Croton klotzschianus at UV short and long wavelength 254 and 366 using Hexane: Ethyl acetate: Toluene: Chloroform: Methanol: Formic acid (4:2.5:1.5:0.8:1:0.2) as mobile phase and the Rf values were recorded. The HPTLC fingerprint profile of leaf, stem and root extracts was exhibits 12 peaks each. The results of qualitative phytochemical screening confirm the presence of flavonoids. The HPTLC analysis to help in proper identification and quantification of marker compounds.

scholarly journals TO QUANTIFY THE LUTEOLIN CONTENT FROM THE AERIAL PARTS OF HETEROPOGON CONTORTUS (L.) BEAUV. (SPEAR GRASS) THROUGH HIGH-PERFORMANCE THIN-LAYER CHROMATOGRAPHY

2018 ◽  
Vol 11 (1) ◽  
pp. 191 ◽  
Author(s):  
Navjot Kaur ◽  
Raghbir Chand Gupta
Keyword(s):  
Thin Layer ◽  
High Performance ◽  
Inflammatory Diseases ◽  
Leaf Sample ◽  
Chromatographic Fingerprint ◽  
Marker Compound ◽  
Heteropogon Contortus ◽  
Aerial Parts ◽  
Rf Values ◽  
Layer Chromatography

  Objective: The objective of this study was to quantify the luteolin content present in the extracts from different aerial plants (leaves, stem, and inflorescence) of Heteropogon contortus through high-performance thin-layer chromatography.Methods: The chromatographic fingerprint analysis of the different plant extracts has been developed using optimized mobile phase toluene: ethyl acetate: formic acid (5:5:0.7 v/v) and the developed plate is derivatized with freshly prepared anisaldehyde-sulfuric acid. Then, the plate is heated at 110–120°C. The plate is scanned for densitometry measurements and to record the overlay spectra at 366 nm absorbance/reflectance wavelength. Quantification of luteolin marker compound in different extracts of H. contortus is estimated using 2–12 ng/spot.Results: The yellow colored bands appearing on the chromatogram confirm the presence of luteolin marker compound in the different plant samples of H. contortus. Further, the presence of the luteolin marker is confirmed by comparing the Rf values (0.21) of the standard and the samples and from densitometry measurements by scanning the plate at 366 nm absorbance/reflectance. Line-to-line overlay spectra are obtained.Conclusion: From this, it is concluded that leaf sample of H. contortus contains maximum amount of luteolin, i.e., 37.13 ± 0.11 mg/g of dry wt. than inflorescence (1.60 ± 0.013 mg/g of dry wt.) and stem (0.53 ± 0.014 mg/g of dry wt.). The leaves are good source of luteolin and can be used as an alternate natural source to synthesize herbal drugs to cure cancer, hypertension, and inflammatory diseases. 

In silico studies: Physicochemical properties, drug score, toxicity predictions and molecular docking of organosulphur compounds against Diabetes mellitus

2021 ◽  
Author(s):  
Ravimoorthy Rajalakshmi ◽  
Pottail Lalitha ◽  
Sreenivasa Chandramouli Sharma ◽  
Asha Rajiv ◽  
Akhila Chithambharan ◽  
...  
Keyword(s):  
Diabetes Mellitus ◽  
Molecular Docking ◽  
Physicochemical Properties ◽  
In Silico ◽  
In Silico Studies ◽  
Drug Score

scholarly journals Investigation of Bemethyl Biotransformation Pathways by Combination of LC–MS/HRMS and In Silico Methods

2021 ◽  
Vol 22 (16) ◽  
pp. 9021
Author(s):  
Daria A. Belinskaia ◽  
Elena I. Savelieva ◽  
Georgy V. Karakashev ◽  
Olga I. Orlova ◽  
Mikhail A. Leninskii ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
In Silico ◽  
High Performance ◽  
High Resolution Mass Spectrometry ◽  
Monitoring Program ◽  
Urinary Metabolites ◽  
Rat Urine ◽  
In Silico Studies ◽  
Liquid Chromatography Tandem Mass

Bemethyl is an actoprotector, an antihypoxant, and a moderate psychostimulant. Even though the therapeutic effectiveness of bemethyl is well documented, there is a gap in knowledge regarding its metabolic products and their quantitative and qualitative characteristics. Since 2018, bemethyl is included to the Monitoring Program of the World Anti-Doping Agency, which highlights the challenge of identifying its urinary metabolites. The objective of the study was to investigate the biotransformation pathways of bemethyl using a combination of liquid chromatography-high-resolution mass spectrometry and in silico studies. Metabolites were analyzed in a 24 h rat urine collected after oral administration of bemethyl at a single dose of 330 mg/kg. The urine samples were prepared for analysis by a procedure developed in the present work and analyzed by high performance liquid chromatography–tandem mass spectrometry. For the first time, nine metabolites of bemethyl with six molecular formulas were identified in rat urine. The most abundant metabolite was a benzimidazole–acetylcysteine conjugate; this biotransformation pathway is associated with the detoxification of xenobiotics. The BioTransformer and GLORY computational tools were used to predict bemethyl metabolites in silico. The molecular docking of bemethyl and its derivatives to the binding site of glutathione S-transferase has revealed the mechanism of bemethyl conjugation with glutathione. The findings will help to understand the pharmacokinetics and pharmacodynamics of actoprotectors and to improve antihypoxant and adaptogenic therapy.

FINGER PRINTING ANALYSIS OF THE PHENOLS FROM PERGULARIA DAEMIA FORSK PLANT LEAVES AND STEM USING HPTLC

INDIAN DRUGS ◽  
2019 ◽  
Vol 56 (04) ◽  
pp. 32-36
Author(s):  
N G Sutar ◽  
Keyword(s):  
High Performance ◽  
Research Study ◽  
Phytochemical Analysis ◽  
Phytochemical Screening ◽  
Plant Leaves ◽  
Methanol Extracts ◽  
Finger Printing ◽  
Rf Values ◽  
Layer Chromatography ◽  
Tungsten Lamp

The research study was carried out to identify the phenols from methanol extracts (MPD) of medicinally and efficiently useful leaves and stem of Pergularia daemia (Forsk) plant using High Performance Thin Layer Chromatography (HPTLC) technique. Preliminary phytochemical screening was done and HPTLC studies were carried out. Densitometry scanning was performed in the reflectance absorbance mode at 540 nm and operated by Win CATS software with the help of tungsten lamp. Preliminary phytochemical screening of methanol extract of P. daemia shows the presence of alkaloids, glycosides, flavonoids, phenols and carbohydrates. HPTLC finger printing of phenols of methanolic extract of leaf and stem revealed eleven polyvalent phytoconstituents (13 and 10 peaks) and corresponding ascending order of Rf values in the range from 0.08 to 0.65 in leaf and 0.02 to 0.66 in the stem. From the result of preliminary phytochemical analysis and above Rf values from HPTLC, we have concluded the presence of phenols in methanol extracts.

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