In silico ADME/Pharmacokinetic and Target Prediction Studies of Ethambutol as Drug Molecule

2022 ◽  
Vol 22 ◽  
Author(s):  
Arnav Ajinkya Joshi ◽  
Sakshi V. Khairnar ◽  
Hemchandra K. Chaudhari
Keyword(s):  
Experimental Data ◽  
Laboratory Tests ◽  
Scientific Literature ◽  
Target Prediction ◽  
Drug Molecule ◽  
Active Molecule ◽  
Online Tool ◽  
Testing Conditions ◽  
Drug Molecules ◽  
Adme Properties

Background: The conventional approach for the development of any pharmaceutically active molecule is a time-consuming and costly process because the synthesis is followed by laboratory tests which are then followed by long clinical trials. Hence a faster approach is desired. This article discusses Ethambutol, a frontline anti-tubercular drug that has its properties predicted by the SwissADME tool and the results would be compared with the findings published in the literature. Objective: The main objective is to study the predicted and experimental ADME properties, compare them. As well as study the predicted targets and understand the use of SwissADME for designing other drug molecules. Method: SwissADME, an online tool for ADME prediction was used along with Swiss Target Prediction to understand the targets of the drug. Further, experimental data was obtained from the available scientific literature. Results: We found certain similarities between the predicted and experimental data. However, there were some variations, depending on the testing conditions. The results are interpreted ahead in the article. Conclusion: Ethambutol’s predicted ADME properties are discussed and as per findings from results, it can be concluded that other drug molecules can be similarly predicted using these tools. Also, based on predicted data we can reformulate and prepare some different preparations of the drug.

Structure and Activity of Pentacyclic Triterpenes Codrugs. A Review

2021 ◽  
Vol 21 ◽  
Author(s):  
Justyna Żwawiak ◽  
Anna Pawełczyk ◽  
Dorota Olender ◽  
Lucjusz Zaprutko
Keyword(s):  
Biological Activities ◽  
Anticancer Activities ◽  
Drug Molecule ◽  
Pentacyclic Triterpene ◽  
Formation Pathway ◽  
Chemical Systems ◽  
Drug Molecules ◽  
Wide Range ◽  
Anti Hiv ◽  
Structure And Activity

: Triterpenes are a wide and important group of compounds that have several promising pharmacological properties, such as hepatoprotective, anti-inflammatory, anti-HIV, antioxidant, or anticancer activities. Such potent substances can be successfully incorporated in more complex chemical systems e.g. codrugs or pro-drugs that have better pharmacological profile. The codrug is connected with a drug formation pathway to chemically cohere at least two drug molecules to improve positive therapeutic efficiency or decrease side effects. The codrug can be cleaved in the organism to generate effective compounds previously used as substrates. This article presents an overview of codrugs that consist of pentacyclic triterpene moiety that is chosen as a basic codrug moiety due to their wide range of vital activities and another drug molecule fragment. It was found that triterpenoid codrugs are characterized by a wide range of biological activities. However, most of them have anticancer potency.

The Position of ADME Predictions in Multi-Objective QSAR

2021 ◽  
Vol 6 (1) ◽  
pp. 1-8
Author(s):  
Anna Tsantili-Kakoulidou
Keyword(s):  
Drug Efficacy ◽  
Clinical Development ◽  
Efficacy And Safety ◽  
Huge Amount ◽  
Multi Objective ◽  
Drug Candidates ◽  
Drug Molecules ◽  
Qsar Models ◽  
Adme Properties ◽  
Single Objective

ADME properties and toxicity predictions play an essential role in prioritization and optimization of drug molecules. According to recent statistics, drug efficacy and safety are principal reasons for drug failure. In this perspective, the position of ADME predictions in the evolution of traditional QSAR from the single objective of biological activity to a multi-task concept is discussed. The essential features of ADME and toxicity QSAR models are highlighted. Since such models are applied to prioritize existing or virtual project compounds with already established or predicted target affinity, a mechanistic interpretation, although desirable, is not a primary goal. However, a broad applicability domain is crucial. A future challenge with multi-objective QSAR is to adapt to the realm of big data by integrating techniques for the exploitation of the continuously increasing number of ADME data and the huge amount of clinical development endpoints for the sake of efficacy and safety of new drug candidates.

Performance Characterization of a Twin Scroll Volute for Turbocharging Applications

2018 ◽  
Author(s):  
Carlo Cravero ◽  
Mario La Rocca ◽  
Andrea Ottonello
Keyword(s):  
Experimental Data ◽  
Scientific Literature ◽  
Aerodynamic Performance ◽  
Operating Conditions ◽  
Automatic Design ◽  
Cfd Model ◽  
Radial Turbine ◽  
Wide Range ◽  
Partial Admission

The use of twin scroll volutes in radial turbine for turbocharging applications has several advantages over single passage volute related to the engine matching and to the overall compactness. Twin scroll volutes are of increasing interest in power unit development but the open scientific literature on their performance and modelling is still quite limited. In the present work the performance of a twin scroll volute for a turbocharger radial turbine are investigated in some detail in a wide range of operating conditions at both full and partial admission. A CFD model for the volute have been developed and preliminary validated against experimental data available for the radial turbine. Then the numerical model has been used to generate the database of solutions that have been investigated and used to extract the performance. Different parameters and indices are introduced to describe the volute aerodynamic performance in the wide range of operating conditions chosen. The above parameters can be used for volute development or matching with a given rotor or efficiently implemented in automatic design optimization strategies.

scholarly journals Aluminum nitride doped with transition metal group atoms as a material for spintronics

2020 ◽  
pp. 162-172
Author(s):  
S.S. Khludkov ◽  
◽  
I.A. Prudaev ◽  
L.O. Root ◽  
O.P. Tolbanov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Magnetic Properties ◽  
Molecular Beam Epitaxy ◽  
Transition Metal ◽  
Aluminum Nitride ◽  
Room Temperature ◽  
Molecular Beam ◽  
Scientific Literature ◽  
Material Growth ◽  
Metal Group

Aluminum nitride doped with transition metal group atoms as a material for spintronics The overview of scientific literature on electric and magnetic properties of AlN doped with transition metal group atoms is presented. The review is based on literature sources published mainly in the last 10 years. The doping was carried out by different methods: during the material growth (molecular beam epitaxy, magnetron sputtering, discharge techniques) or by implantation into the material. The presented theoretical and experimental data show that AlN doped with transition metal group atoms has ferromagnetic properties at temperatures above room temperature and it is a promising material for spintronics.

scholarly journals An In-Silico Study on Selected Organosulfur Compounds as Potential Drugs for SARS-CoV-2 Infection via Binding Multiple Drug Targets

2020 ◽  
Author(s):  
Liya Thurakkal ◽  
Satyam Singh ◽  
Sushabhan Sadhukhan ◽  
Mintu Porel
Keyword(s):  
Drug Targets ◽  
Target Prediction ◽  
Multiple Drug ◽  
Organosulfur Compounds ◽  
Potential Candidate ◽  
Health Crisis ◽  
Drug Molecules ◽  
Main Protease

The emerging paradigm shift from ‘one molecule, one target, for one disease’ towards ‘multi-targeted small molecules’ has paved an ingenious pathway in drug discovery in recent years. This idea has been extracted for the investigation of competent drug molecules for the unprecedented COVID-19 pandemic which became the greatest global health crisis now. Perceiving the importance of organosulfur compounds against SARS-CoV-2 from the drugs under clinical trials, a class of organosulfur compounds effective against SARS-CoV were selected and studied the interaction with multiple proteins of the SARS-CoV-2. One compound displayed inhibition against five proteins (both structural and non-structural) of the virus namely, main protease, papain-like protease, spike protein, helicase and RNA dependent RNA polymerase. Consequently, this compound emanates as a potential candidate for treating the virulent disease. The pharmacokinetics, ADMET properties and target prediction studies carried out in this work further inflamed the versatility of the compound and urge to execute <i>in-vitro</i> and <i>in-vivo</i> analysis on SARS-CoV-2 in the future.<br>

scholarly journals sRNA Target Prediction Organizing Tool (SPOT) Integrates Computational and Experimental Data To Facilitate Functional Characterization of Bacterial Small RNAs

mSphere ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
Alisa M. King ◽  
Carin K. Vanderpool ◽  
Patrick H. Degnan
Keyword(s):  
Experimental Data ◽  
Stress Responses ◽  
Small Rnas ◽  
Metabolic Regulation ◽  
Functional Characterization ◽  
Target Prediction ◽  
Structure Stability ◽  
Accurate Identification ◽  
Mrna Targets

Small RNAs (sRNAs) regulate gene expression in diverse bacteria by interacting with mRNAs to change their structure, stability, or translation. Hundreds of sRNAs have been identified in bacteria, but characterization of their regulatory functions is limited by difficulty with sensitive and accurate identification of mRNA targets. Thus, new robust methods of bacterial sRNA target identification are in demand. Here, we describe our small RNA target prediction organizing tool (SPOT), which streamlines the process of sRNA target prediction by providing a single pipeline that combines available computational prediction tools with customizable results filtering based on experimental data. SPOT allows the user to rapidly produce a prioritized list of predicted sRNA-target mRNA interactions that serves as a basis for further experimental characterization. This tool will facilitate elucidation of sRNA regulons in bacteria, allowing new discoveries regarding the roles of sRNAs in bacterial stress responses and metabolic regulation.

Ultra-small mesoporous silica nanoparticles as efficient carriers for pH responsive releases of anti-cancer drugs

2015 ◽  
Vol 44 (46) ◽  
pp. 20186-20192 ◽  
Author(s):  
Haoquan Zheng ◽  
Cheuk-Wai Tai ◽  
Jie Su ◽  
Xiaodong Zou ◽  
Feifei Gao
Keyword(s):  
Drug Delivery ◽  
Mesoporous Silica ◽  
Silica Nanoparticles ◽  
Drug Delivery System ◽  
Electrostatic Interactions ◽  
Mesoporous Silica Nanoparticles ◽  
Ph Responsive ◽  
Drug Molecule ◽  
Drug Molecules ◽  
Anti Cancer

A pH-responsive drug delivery system via mesoporous silica nanoparticles as carriers can be achieved based on electrostatic interactions between drug molecules and carriers, when the isoelectric point of the drug molecule is high.

scholarly journals Advanced characterizations of nanoparticles for drug delivery: investigating their properties through the techniques used in their evaluations

2017 ◽  
Vol 6 (4) ◽  
pp. 355-372 ◽  
Author(s):  
Syed Mahmood ◽  
Uttam Kumar Mandal ◽  
Bappaditya Chatterjee ◽  
Muhammad Taher
Keyword(s):  
Drug Delivery ◽  
Advanced Characterization ◽  
Data Interpretation ◽  
Review Article ◽  
The Body ◽  
Drug Molecule ◽  
Drug Molecules ◽  
Preparation Techniques

AbstractNanomedicine has achieved a huge success in delivering a wide variety of drug molecules into the target site of the body. In this respect, the characterization of nanoformulation is very important to investigate the drug molecule together with its carrier as a nanoform during formulation, storage, and in vivo transport through the body. This review article summarizes important advanced characterization techniques of nanoformulation with respect to their theories, use of required instrumental parameters, sample preparation techniques, data interpretation, etc., to exploit them for the best possible results. This review article also sheds a glimpse to the shortcomings of these techniques together with further advancements required in future.

Validation of a method for odor sampling on solid area sources

2012 ◽  
Vol 66 (8) ◽  
pp. 1607-1613 ◽  
Author(s):  
L. Capelli ◽  
S. Sironi ◽  
R. Barczak ◽  
M. Il Grande ◽  
R. Del Rosso
Keyword(s):  
Experimental Data ◽  
Theoretical Model ◽  
Wind Tunnel ◽  
Solid Surface ◽  
Laboratory Tests ◽  
Theoretical Data ◽  
Experimental Setup ◽  
Good Correspondence ◽  
Adopted Model ◽  
Solid Area

The aim of this paper is the study and the validation of a method for odor sampling on solid area sources. This aim is achieved by considering a suitable theoretical model that accounts for all the variables involved in the volatilization process of odorous compounds from solids into the atmosphere. The simulation of the emission of odors from a solid surface was achieved by designing a suitable experimental setup and a specific wind tunnel for laboratory tests. The results of the tests show a good correspondence between the theoretical data derived from the adopted model and the experimental data. The verification of the possibility of describing the wind tunnel functioning with a theoretical volatilization model proves the applicability of this device for sampling on solid area sources.

scholarly journals Modeling the Antioxidant Capacity of Red Wine from Different Production Years and Sources under Censoring

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Lorentz Jäntschi ◽  
Radu E. Sestraş ◽  
Sorana D. Bolboacă
Keyword(s):  
Oxidative Stress ◽  
Experimental Data ◽  
Antioxidant Capacity ◽  
Censored Data ◽  
Red Wine ◽  
Scientific Literature ◽  
Health Benefit ◽  
Human Organism ◽  
Grape Variety ◽  
Grape Varieties

The health benefit of drinking wine, expressed as capacity to defend the human organism from the free radicals action and thus reducing the oxidative stress, has already been demonstrated, and the results had been published in scientific literature. The aim of our study was to develop and assess a model able to estimate the antioxidant capacity (AC) of several samples of Romanian wines and to evaluate the AC dependency on the vintage (defined as the year in which wine was produced) and grape variety under presence of censored data. A contingency of two grape varieties from two different vineyards in Romania and five production years, with some missing experimental data, was used to conduct the analysis. The analysis showed that the antioxidant capacity of the investigated wines is linearly dependent on the vintage. Furthermore, an iterative algorithm was developed and applied to obtain the coefficients of the model and to estimate the missing experimental value. The contribution of wine source to the antioxidant capacity proved equal to 11%.

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