scholarly journals VIRTUAL TOXICITY AND DRUG LIKENESS OF NEWLY SYNTHESIZED METHYLXANTHINES WITH N1 ARYLPIPERAZINE MOIETY

2018 ◽  
Vol 6 ◽  
pp. 1001-1006
Author(s):  
Lily Andonova ◽  
Maya Georgieva ◽  
Alexander Zlatkov
Keyword(s):  
Food Chain ◽  
Screening Tool ◽  
Toxicity Evaluation ◽  
Web Based ◽  
Lipinski’S Rule ◽  
Online Platforms ◽  
Preliminary Information ◽  
Drug Score ◽  
Lipinski’S Rule Of Five ◽  
Pharmacokinetic Behavior

Aiming to obtain preliminary information on the toxicity, stability and pharmacokinetic behavior of a group of 12 methylxanthines, containing an arylpiperazine moiety at N1, we applied three virtual methods for prediction. The online hazard-screening tool-PBT profiler was used for toxicity evaluation. The pharmacokinetic behavior and drug like properties of the tested compounds were predicted by two online platforms: Molinspiration Cheminformatics and OSIRIS web-based server. The PBT-profiler tool determined, that the investigated compounds are soil persistent, do not bioaccumulate in the food chain and with the exception of the structures containing bulky bi-phenyl substituents all other molecules are of moderate toxicity. All tested compounds meet Lipinski’s Rule of Five border conditions and have high values for drug likeness and drug score, which makes them suitable for future optimizations.

Development of a web-based pre-exercise screening tool to support risk management in the fitness industry

2014 ◽  
Vol 18 ◽  
pp. e6
Author(s):  
K. Norton ◽  
P. Keyzer ◽  
J. Dietrich ◽  
V. Jones ◽  
B. Sekendiz ◽  
...  
Keyword(s):  
Risk Management ◽  
Screening Tool ◽  
Web Based ◽  
Fitness Industry

scholarly journals ProMoST (Protein Modification Screening Tool): a web-based tool for mapping protein modifications on two-dimensional gels

2004 ◽  
Vol 32 (Web Server) ◽  
pp. W638-W644 ◽  
Author(s):  
B. D. Halligan ◽  
V. Ruotti ◽  
W. Jin ◽  
S. Laffoon ◽  
S. N. Twigger ◽  
...  
Keyword(s):  
Protein Modification ◽  
Screening Tool ◽  
Two Dimensional ◽  
Web Based ◽  
Protein Modifications

Herramientas digitales para recolección, procesamiento y presentación de datos de campo como instrumento para afrontar la contingencia COVID-19

2021 ◽  
Vol 5 ◽  
pp. 96-104
Author(s):  
Didier Haid Alvarado Acosta
Keyword(s):  
Learning Curve ◽  
Training Programs ◽  
Communication Technologies ◽  
Field Work ◽  
Web Based ◽  
Face To Face ◽  
The Past ◽  
Online Platforms ◽  
Virtual Libraries ◽  
Different Types

In March of 2020, the COVID-19 outbreak forced people to lock themselves inside their homes and begin the process of transitioning from face-to-face activities at work, schools and universities to a 100 % virtual method. Even when Communication Technologies (ICT) and online platforms have seen growth over the past two decades, including various virtual libraries developed by database publishers or web-based training programs that appear to shorten the learning curve (Lee, Hong y Nian, 2002), many people were unprepared for this transition and all of them are now dedicated to entering the new reality. In this order of ideas, the activities that have traditionally required the assistance of the staff have had to adapt with the use of new tools, which meet daily needs. A clear example is the field work collection tasks. In this group, there are different types such as surveys, photographs, reviews or on-site inspections. The current work presents the use of tools for collecting, validating, analysing and presenting data remotely and in real time. All of them based on the ArcGIS Online platform.

Structure-Based De Novo Design and Docking Studies of 5(S)-Methyl-L-Proline Containing Peptidomimetic Compounds as Dipeptidyl Peptidase-4 Inhibitors

2021 ◽  
Vol 19 ◽  
Author(s):  
Anuradha K. Gajjar ◽  
Chirag D. Pathak
Keyword(s):  
Binding Sites ◽  
De Novo ◽  
Docking Study ◽  
Dipeptidyl Peptidase ◽  
Pharmacokinetic Studies ◽  
Dipeptidyl Peptidase 4 ◽  
Lipinski’S Rule ◽  
Promising Therapeutic Approach ◽  
Dipeptidyl Peptidase 4 Inhibitors ◽  
Lipinski’S Rule Of Five

Background: Diabetes affects millions of people worldwide, with predicted numbers of about 700 million adults affected by 2045. Among the several anti-diabetic drug therapies available in the market, Dipeptidyl Peptidase-4 (DPP-4) inhibitors have emerged as a promising therapeutic approach with scope for exploration in the segment of peptidomimetics. Objective: Series of proline-containing peptidomimetic compounds were designed and investigated for their drug-likeness through Lipinski’s rule of five, lead-likeness through the rule of three, predictive pharmacokinetic studies (absorption, distribution, metabolism, and excretion), and toxicity properties through in-silico approaches. The designed compounds were evaluated for their interactions with binding sites of the enzyme DPP-4 using an extra precision docking approach. Methods: Proline-containing peptidomimetic compounds were designed rationally. Drug-likeness and lead-likeness properties were calculated using Schrödinger Maestro v11.2 software. ADME and toxicity properties were predicted using PreADMET version 2.0. Docking study was performed using Schrödinger Maestro v11.2 software, and ligands for the study were designed using MarvinSketch software. Results: 5(S)-methyl-L-proline containing 17 ligands were designed. All of them were found to obey Lipinski’s rule of five. Compounds were found to have good ADME profile and low toxicity predictions. Conclusion: Four compounds were found to have good interactions with DPP-4 binding sites and hence created the scope to develop a DPP-4 inhibitors containing 5(S)-methyl-L-proline moiety.

scholarly journals Molecular Docking Studies of Flavonoids from Andrographis paniculata as Potential Acetylcholinesterase, Butyrylcholinesterase and Monoamine Oxidase Inhibitors Towards the Treatment of Neurodegenerative Diseases

2020 ◽  
Vol 11 (3) ◽  
pp. 9871-9879
Keyword(s):  
Molecular Docking ◽  
Monoamine Oxidase ◽  
Neurodegenerative Diseases ◽  
Docking Studies ◽  
Monoamine Oxidase Inhibitors ◽  
Andrographis Paniculata ◽  
Lipinski’S Rule ◽  
Bioinformatic Tools ◽  
Pubchem Database ◽  
Lipinski’S Rule Of Five

Neurodegenerative diseases have been characterized by loss of neuron structures as well as their functions. This study was designed to assess molecular docking of flavonoids from Andrographis paniculata as potential acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase inhibitors in the treatment of neurodegenerative diseases. Eight identified possible inhibitors of acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase from Andrographis paniculata were retrieved from the PubChem database. The molecular docking, ADMET, and Lipinski’s rule of five were examined using different bioinformatic tools. It was shown that only rutin has the highest binding affinity (-12.6 kcal/mol) than the standard used. ADMET results demonstrated that all the eight compounds are druggable candidates except rutin. Also, only tangeritin has a blood-brain barrier (BBB) permeation potential. Hence, it can be deduced that all flavonoid compounds from Andrographis paniculata are orally druggable, which can make them useful in the treatment of neurodegenerative diseases better than donepezil.

scholarly journals New Spiro[cycloalkane-pyridazinone] Derivatives with Favorable Fsp3 Character

Chemistry ◽  
2020 ◽  
Vol 2 (4) ◽  
pp. 837-848
Author(s):  
Csilla Sepsey Für ◽  
Hedvig Bölcskei
Keyword(s):  
High Throughput Screening ◽  
Pharmaceutical Companies ◽  
Compound Library ◽  
Aromatic Rings ◽  
Lead Discovery ◽  
Lipinski’S Rule ◽  
Design And Synthesis ◽  
Lipinski’S Rule Of Five ◽  
Pyridazinone Derivatives ◽  
New Compounds

The large originator pharmaceutical companies need more and more new compounds for their molecule banks, because high throughput screening (HTS) is still a widely used method to find new hits in the course of the lead discovery. In the design and synthesis of a new compound library, important points are in focus nowadays: Lipinski’s rule of five (RO5); the high Fsp3 character; the use of bioisosteric heterocycles instead of aromatic rings. With said aim in mind, we have synthesized a small compound library of new spiro[cycloalkane-pyridazinones] with 36 members. The compounds with this new scaffold may be useful in various drug discovery projects.

Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule of Five

2020 ◽  
Vol 27 (9) ◽  
pp. 1397-1406
Author(s):  
Xiaoxia Chen ◽  
Hao Li ◽  
Lichao Tian ◽  
Qinwei Li ◽  
Jinxiang Luo ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Lipinski’S Rule ◽  
Lipinski’S Rule Of Five

scholarly journals Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies

2017 ◽  
Vol 2017 ◽  
pp. 1-17 ◽  
Author(s):  
Shailima Rampogu ◽  
Minky Son ◽  
Chanin Park ◽  
Hyong-Ha Kim ◽  
Jung-Keun Suh ◽  
...  
Keyword(s):  
Aromatase Inhibitors ◽  
Causes Of Death ◽  
Binding Free Energy ◽  
Chemical Compounds ◽  
Md Simulations ◽  
Free Energy Calculations ◽  
Lipinski’S Rule ◽  
Discovery Studio ◽  
Drug Candidates ◽  
Lipinski’S Rule Of Five

Breast cancer is one of the leading causes of death noticed in women across the world. Of late the most successful treatments rendered are the use of aromatase inhibitors (AIs). In the current study, a two-way approach for the identification of novel leads has been adapted. 81 chemical compounds were assessed to understand their potentiality against aromatase along with the four known drugs. Docking was performed employing the CDOCKER protocol available on the Discovery Studio (DS v4.5). Exemestane has displayed a higher dock score among the known drug candidates and is labeled as reference. Out of 81 ligands 14 have exhibited higher dock scores than the reference. In the second approach, these 14 compounds were utilized for the generation of the pharmacophore. The validated four-featured pharmacophore was then allowed to screen Chembridge database and the potential Hits were obtained after subjecting them to Lipinski’s rule of five and the ADMET properties. Subsequently, the acquired 3,050 Hits were escalated to molecular docking utilizing GOLD v5.0. Finally, the obtained Hits were consequently represented to be ideal lead candidates that were escalated to the MD simulations and binding free energy calculations. Additionally, the gene-disease association was performed to delineate the associated disease caused by CYP19A1.

scholarly journals A web-based screening tool for near-port air quality assessments

2017 ◽  
Vol 98 ◽  
pp. 21-34 ◽  
Author(s):  
Vlad Isakov ◽  
Timothy M. Barzyk ◽  
Elizabeth R. Smith ◽  
Saravanan Arunachalam ◽  
Brian Naess ◽  
...  
Keyword(s):  
Air Quality ◽  
Screening Tool ◽  
Web Based ◽  
Quality Assessments
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