Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Venous Thrombosis III: Interprofessional Care01:29

Venous Thrombosis III: Interprofessional Care

177
Venous thrombosis requires effective prevention and treatment strategies to improve patient outcomes and reduce potential complications.Prevention StrategiesHealthcare providers must prioritize preventing venous thromboembolism (VTE) for all adult patients upon admission. Interventions depend on bleeding and thrombosis risk, medical history, current medications, diagnoses, planned procedures, and patient preferences. Patients on bed rest should change positions every two hours and, if not...
177

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Genetic variants of p21 and p27 and hepatocellular cancer risk in a Chinese Han population: a case-control study.

International journal of cancer·2012
Same author

Inhibition of TGF-β/Smad signaling by BAMBI blocks differentiation of human mesenchymal stem cells to carcinoma-associated fibroblasts and abolishes their protumor effects.

Stem cells (Dayton, Ohio)·2012
Same author

MAIGO2 is involved in abscisic acid-mediated response to abiotic stresses and Golgi-to-ER retrograde transport.

Physiologia plantarum·2012
Same author

The internal dynamics of mini c TAR DNA probed by electron paramagnetic resonance of nitroxide spin-labels at the lower stem, the loop, and the bulge.

Biochemistry·2012
Same author

Electrochemical depassivation of zero-valent iron for trichloroethene reduction.

Journal of hazardous materials·2012
Same author

Derivation of quantum work equalities using a quantum Feynman-Kac formula.

Physical review. E, Statistical, nonlinear, and soft matter physics·2012

Related Experiment Video

Updated: Dec 10, 2025

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
13:22

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Published on: October 23, 2019

8.2K

Identify thrombin inhibitor with novel skeleton based on virtual screening study.

Zhipeng Tang1, Yujie Ren1, Fei Liu1

  • 1College of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, China.

Journal of Biomolecular Structure & Dynamics
|September 3, 2020
PubMed
Summary

Virtual screening identified a novel tryptophan aurone compound (Z-29) with anticoagulant properties. This discovery offers a new avenue for developing effective thrombin inhibitors with favorable absorption characteristics.

Keywords:
Thrombin inhibitorbiological activity testmolecular dockingpharmacophore screeningtryptophan aurone scaffold

More Related Videos

Using a GFP-tagged TMEM184A Construct for Confirmation of Heparin Receptor Identity
10:41

Using a GFP-tagged TMEM184A Construct for Confirmation of Heparin Receptor Identity

Published on: February 17, 2017

8.3K
Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
10:25

Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

Published on: November 22, 2024

517

Related Experiment Videos

Last Updated: Dec 10, 2025

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
13:22

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Published on: October 23, 2019

8.2K
Using a GFP-tagged TMEM184A Construct for Confirmation of Heparin Receptor Identity
10:41

Using a GFP-tagged TMEM184A Construct for Confirmation of Heparin Receptor Identity

Published on: February 17, 2017

8.3K
Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
10:25

Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

Published on: November 22, 2024

517

Area of Science:

  • Medicinal Chemistry
  • Computational Drug Discovery
  • Pharmacology

Background:

  • Virtual screening accelerates the identification of potential drug candidates from large compound libraries.
  • Traditional drug development is costly and time-consuming, necessitating efficient screening methods.
  • Anticoagulant therapies are crucial for managing thrombotic disorders, but new agents are continually needed.

Purpose of the Study:

  • To identify novel compounds with anticoagulant activity using pharmacophore-based virtual screening.
  • To evaluate the in vitro anticoagulant potential and pharmacokinetic properties of promising candidates.
  • To provide a basis for the design and optimization of new thrombin inhibitors.

Main Methods:

  • Construction and validation of a pharmacophore model (Model_01) based on dabigatran derivatives.
  • Screening of over 1.6 billion compounds from the Zinc 12.0 database using the pharmacophore model.
  • Molecular docking and ADME predictions for selected compounds.
  • In vitro anticoagulant activity testing of identified lead compounds.

Main Results:

  • Pharmacophore model Model_01 successfully screened a large chemical database.
  • Two compounds, Z-19 and Z-29, were selected for in vitro testing.
  • Compound Z-29, a tryptophan aurone derivative, demonstrated significant anticoagulant activity with an IC50 of 22.9 ± 6.88 μM.
  • ADME predictions indicated favorable intestinal absorption for compound Z-29.

Conclusions:

  • Virtual screening using a validated pharmacophore model is effective for discovering novel anticoagulant agents.
  • Compound Z-29 represents a promising lead structure for developing new thrombin inhibitors.
  • The favorable ADME profile of Z-29 supports its potential for further drug development research.