scholarly journals Shallot skin profilling, computational evaluation of physicochemical properties, ADMET, and molecular docking of its components against P2Y12 receptor

2021 ◽  
Vol 32 (4) ◽  
pp. 429-437
Author(s):  
Juni Ekowati ◽  
Kholidah Febriani ◽  
Itsna N. A. Yaqin ◽  
Adinda A. Wulandari ◽  
Indra H. Mulya ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Docking Study ◽  
Skin Extract ◽  
Online Tool ◽  
Pharmaceutical Ingredients ◽  
Computational Evaluation ◽  
Cardio Vascular Disease ◽  
Cardio Vascular ◽  
Novel Drug

Abstract Objectives Medicinal plants are a source of many compounds that are useful in the pharmaceutical field for novel drug development. Polyphenols and the flavonoid group in plants are known to have several activities, such as relieving cardio vascular disease (CVD). The outer skin of the shallot which is disposed of as waste is known to have an antiplatelet activity which was tested in vitro assay. To date, there is no study reported on the ADMET profile and physicochemical properties of the active component of the shallot skins. Methods The extraction of shallot skins was conducted by ultrasonic irradiation using ethanol. The phytochemical screenings were carried out by TLC and color reaction. The profiling of its active ingredient was presented by GC-MS, HPLC and spectrophotometry UV–vis. Whereas their physicochemical properties were analyzed by ChemDraw 17.00 program and the ADMET predictions were studied using pkCSM online tool. The MVD program was operated in the docking study on protein P2Y12 (PDB ID 4PXZ). Results The extract showed the presence of polyphenol, flavonoids, quercetin, natalensine-3,5-dinitrobenzoate; bis[2-(2-fluorophenyl)-6-fluoroquinolin-4-yl]amine, benzo[a]heptalene, N-(trifluoroacetyl) methyl-N-deacethyl-colchicine. The ADMET prediction data displayed that the compounds in the extract have good absorption so that they can be used in the oral and transdermal routes. Some components in the extract have lower MDS than clopidogrel. Conclusions The ultrasonicated shallot skin extract can be used as additional resources of the active pharmaceutical ingredients and to have the potency to be developed as an oral or transdermal preparation.

Modafinil Cocrystals for Altered Physicochemical Properties

2021 ◽  
pp. 4891-4896
Author(s):  
Thimmasetty J ◽  
Shashank NN ◽  
Abdul Raheem T ◽  
Shwetha SKK ◽  
Tanmoy G
Keyword(s):  
Salicylic Acid ◽  
Physicochemical Properties ◽  
Boric Acid ◽  
Tartaric Acid ◽  
Cinnamic Acid ◽  
Molar Ratio ◽  
Scanning Calorimetry ◽  
Pharmaceutical Ingredients ◽  
Fourier Transform Ir

The present investigation was designed to prepare and characterize BCS class II drug modafinil cocrystals for its solubility enhancement and other properties. Hansen solubility parameter (HSP) was used for prediction of cocrystal formation. Coformers/excipients namely boric acid, cinnamic acid, salicylic acid, and tartaric acid were used in the preparation of cocrystals by liquid assisted grinding method with 1:1 molar ratio of drug and coformer. The prepared cocrystals were subjected to characterization by performing melting point determination, solubility analysis at its saturation point, and drug release by in vitro method. Furthermore, characterization was also done by Fourier Transform IR spectroscopy, Differential Scanning Calorimetry, PXRD and Scanning Electron Microscopy. The formation of modafinil cocrystals by using cinnamic acid and salicylic acid and the formation of modafinil complexes with boric acid and tartaric acid were confirmed by collectively assessing the results. Moreover, a drastic improvement in the solubility revealed the importance of preparing pharmaceutically useful cocrystals of marketed active pharmaceutical ingredients (APIs). However, the increased dissolution rates were seen with cocrystals but not with the complexes. Thus solid state manipulation technique can be used to improve the physicochemical properties of an API using HSP as a successful tool for the prediction of cocrystal formation among the partners.

scholarly journals Molecular docking study on biomolecules isolated from endophytic fungi

2021 ◽  
pp. 2-2
Author(s):  
Janko Ignjatovic ◽  
Nevena Djajic ◽  
Jovana Krmar ◽  
Ana Protic ◽  
Borut Strukelj ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Endophytic Fungi ◽  
Docking Study ◽  
Multidrug Resistant ◽  
Molecular Docking Study ◽  
Different Types ◽  
Antibiotic Response ◽  
Novel Drug

Recently, growing interest is devoted to investigation of compounds with antimicrobial activity due to rising cases of resistance of microbes to known therapy. Reliable and versatile source of novel drug discovery was recently found among endophytic fungi. Up to now, the research usually enclosed with in vitro evaluation of antimicrobial activity and chemical structure elucidation of biomolecules extracted from fungal material. Therefore, this research was designed as an extension to previous investigations of endophytic fungi growing on conifer needles by means of conducting a molecular docking study. The in silico methods were used with the main goal to make a contribution to the understanding of the mechanisms underlying the interaction of biomolecules isolated from fungus Phomopsis species and eight different types of receptors that belong to usually multidrug resistant bacterial pathogens. The results revealed valuable interactions with receptors 3G7B (Staphylococcus aureus?s gyrase B), 1F0K (1.9 ? structure of Escherichia Coli?s transferase) and 1SHV (Klebsiella pneumoniae?s SHV-1 ? -lactamase) thus pointing out to the receptors which trigger antibiotic response upon activation by the most potent compounds 325-3, 325-5, phomoenamide and phomol. These findings also recommended further discovery of novel potent and broad-spectrum antibiotics based on the structure of selected molecules.

Antacid Studies of Newly Developed Polyherbal Formulation

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Joydeep Mazumder ◽  
Devender Pathak ◽  
Rachna Kumria
Keyword(s):  
Droplet Size ◽  
Positive Response ◽  
Alternative Form ◽  
Herbal Treatment ◽  
Pharmaceutical Ingredients ◽  
Polyherbal Formulation ◽  
Herbal Plants

A lot of herbal plants are used across the globe to remedy various diseases. Herbal treatment is an alternative form for medicine where natural herbs and their extracts are used to cure a situation. Some drugs are proved to contain pharmaceutical ingredients suitable for treatment of stomach acidity or ulcers. The present work deals with the claim that a polyherbal formulation can be formulated which can be used as an alternative to already existing antacid formulations in the market. Therefore, some selected herbs with the tendency to neutralize acid in the stomach are selected and a formulation is formed. Microemulsion of oil showed higher stability with droplet size in the range of 110-410nm. The product then screened for in vitro antacid properties which showed significant positive response

PREPARATION AND CHARACTERISATION OF ACETYLATED WHEAT STARCH SUPPORTING FOR DIABETES TREATMENT

2018 ◽  
Vol 8 (5) ◽  
pp. 78-84
Author(s):  
Uyen Tran Thi Ngoc ◽  
Nam Nguyen Khac ◽  
Dung Tran Huu
Keyword(s):  
Physicochemical Properties ◽  
Resistant Starch ◽  
Starch Content ◽  
Degree Of Substitution ◽  
Wheat Starch ◽  
Diabetes Treatment ◽  
Glucose Response ◽  
Swelling Capacity ◽  
Wheat Starches

Background: The purpose of the study was to prepare acetylated wheat starches which have amylase hydrolysis resistant capacity to use as functional food supporting for diabetes treatment. Method: Acetate wheat starches were prepared by acetylation reaction of native wheat starch with different mole ratios of acetic anhydride. These starches were determined for the physicochemical properties by 1H-NMR, SEM, X-ray, DSC, solubility and swelling capacity, the resistant capacity by amylase hydrolysis in-vitro. Results: Acetate wheat starches were prepared successfully with the increase in acetyl content and degree of substitution corresponding with the increase of anhydride acetic, which resulted in the change of physicochemical properties of the wheat starches, including constitution, solubility, swelling capacity and contributed to the increase in resistant starch content in the acetate wheat starches. The AC150-9 containing 2.42% acetyl with degree of substitution 0,094 and resistant starch 32,11% is acceptable by FDA guideline about food safety. Conclusion: Acetate wheat starches contain low rate of digestive starch, while containing a higher proportion of resistant starch than natural wheat starch, possessing a high resistance to amylase activities. Thus, it is hope that this kind of starch to control the rapid increase of postprandual blood glucose response for diabetes treatments effectively. Key words: Acetate wheat starch, substitution, DS, RS, amylase

High-Pressure Homogenization Alters Physicochemical Properties and In Vitro Digestibility of Chinese Yam (Dioscorea Opposita Thunb.) Starch

2018 ◽  
Vol 18 (1) ◽  
pp. 10-15
Author(s):  
Wang Yi-Wei ◽  
He Yong-Zhao ◽  
An Feng-Ping ◽  
Huang Qun ◽  
Zeng Feng ◽  
...  
Keyword(s):  
High Pressure ◽  
Physicochemical Properties ◽  
Starch Content ◽  
In Vitro Digestibility ◽  
High Pressure Homogenization ◽  
Starch Granules ◽  
Cross Polarization ◽  
Chinese Yam ◽  
Crystal Type

In this study, Chinese yam starch-water suspension (8%) were subjected to high-pressure homogenization (HPH) at 100 MPa for increasing cycle numbers, and its effect of on the physicochemical properties of the starch was investigated. Results of the polarizing microscope observations showed that the starch granules were disrupted (i.e. greater breakdown value) after HPH treatment, followed by a decrease in cross polarization. After three HPH cycles, the crystallinity of starch decreased, while the crystal type remained unaltered. Meanwhile, the contents of rapidly digestible starch and slowly digestible starch were increased. On the contrary, resistant starch content was decreased. Our results indicate that HPH treatment resulted in reduction of starch crystallinity and increase of starch digestibility.

Hyper-Coagulable Profile with Elevated Pro-Thrombotic Biomarkers and Increased Cerebro- and Cardio-Vascular Disease Risk Exist Among Healthy Dyslipidemic Women

2014 ◽  
Vol 11 (2) ◽  
pp. 142-148 ◽  
Author(s):  
Claudia Ferreira ◽  
Maria Carvalho ◽  
Helton Reis ◽  
Karina Gomes ◽  
Marinez Sousa ◽  
...  
Keyword(s):  
Vascular Disease ◽  
Disease Risk ◽  
Cardio Vascular Disease ◽  
Cardio Vascular

Synthesis, Antimalarial Evaluation and SAR Study of Some 1,3,5-Trisubstituted Pyrazoline Derivatives

2019 ◽  
Vol 16 (10) ◽  
pp. 807-817 ◽  
Author(s):  
Shilpy Aggarwal ◽  
Deepika Paliwal ◽  
Dhirender Kaushik ◽  
Girish Kumar Gupta ◽  
Ajay Kumar
Keyword(s):  
Antimalarial Activity ◽  
Analysis Data ◽  
Docking Study ◽  
Maximum Activity ◽  
Elemental Analysis Data ◽  
Mass Spectral ◽  
Structure Activity ◽  
Pharmacokinetic Properties ◽  
Sar Study

The synthesis of a novel series of 1,3,5-trisubstitiuted pyrazoline was achieved by refluxing chalcone derivative with different heteroaryl hydrazines. The newly synthesized compounds were characterized by 1H NMR, 13CNMR, mass spectral and elemental analysis data. The synthetic series of novel pyrazoline hybrids was screened for in vitro schizont maturation assay against chloroquine sensitive 3D7 strain of Plasmodium falciparum. Most of the compounds showed promising in vitro antimalarial activity against CQ sensitive strain. The preliminary structure-activity relationship study showed that quinoline substituted analog at position N-1 showed maximum activity followed by benzothiazole substitution, while phenyl substitution lowers the antimalarial activity. The observed activity was persistent by the docking study on P. falciparum cystein protease falcipain-2. The pharmacokinetic properties were also studied using ADME prediction.

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