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Related Concept Videos

Virtual Work01:20

Virtual Work

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The principle of virtual work states that if a body is in static and dynamic equilibrium, then the sum of all the virtual work done by all external forces and couple moments for any given virtual displacement must be zero.
In static equilibrium, a body can experience an imaginary or virtual movement, such as displacement or rotation. The virtual work done by a force is equal to the dot product of force and virtual displacement in the direction of the force. When it comes to virtually rotating a...
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Eukaryotic Transcription Inhibitors01:52

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Certain biochemical processes, such as embryonic development and cell growth regulation, depend on the repression of specific genes. DNA binding proteins known as eukaryotic transcription inhibitors regulate the repression of gene expression in eukaryotes. The presence of these inhibitors at the required location and time in the cell is triggered by the presence of hormones and additional signals from other cells.
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Principle of Virtual Work: Problem Solving01:13

Principle of Virtual Work: Problem Solving

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The principle of virtual work is an essential concept in the field of mechanics and engineering. This is used to solve problems related to the equilibrium of a structure or system. It is based on the assumption that if a system is in equilibrium, the work done by all the forces during a virtual displacement is zero. This principle is applied by considering virtual displacements of the system and the corresponding work done by internal and external forces.
To apply the principle of virtual work,...
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Virtual Work for a System of Connected Rigid Bodies01:06

Virtual Work for a System of Connected Rigid Bodies

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Virtual work is a powerful method used to solve problems involving several connected rigid bodies. When the system is in equilibrium, virtual work is zero. This allows the calculation of the resulting forces when a system undergoes a virtual displacement. When attempting to analyze such a system, first, use a free-body diagram, where an independent coordinate represents the configuration of the links, and mark its deflected position resulting from the positive virtual displacement.
Next,...
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Dipeptidyl Peptidase 4 Inhibitors01:23

Dipeptidyl Peptidase 4 Inhibitors

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Dipeptidyl peptidase 4 (DPP-4) is a serine protease widely distributed in the body. It's involved in the inactivation of GLP-1 and GIP hormones, which are crucial for insulin regulation. DPP-4 inhibitors, such as sitagliptin (Januvia), saxagliptin (Onglyza), linagliptin (Tradjenta), alogliptin (Nesina), and vildagliptin (Galvus), help increase the proportion of active GLP-1, enhancing insulin secretion. These inhibitors work by competitively binding to DPP-4. This binding causes a...
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TGF - β Signaling Pathway01:16

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The TGF-β signaling pathway regulates cell growth, differentiation, adhesion, motility, and development. TGF-β ligands that induce TGF-β signaling are synthesized in their latent form. Several proteases or cell surface receptors such as integrins act upon the latent form, releasing the active ligand. There are three types of mammalian TGF-βs: (TGF-β1, TGF-β2, and TGF-β3) that bind as homodimers or heterodimers to TGF-β receptors. The TGF-β receptors...
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Related Experiment Video

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The Use of a &#946;-lactamase-based Conductimetric Biosensor Assay to Detect Biomolecular Interactions
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Virtual Screening and Experimental Testing of B1 Metallo-β-lactamase Inhibitors.

Joon S Kang1,2, Antonia L Zhang1, Mohammad Faheem1

  • 1Department of Pharmaceutical Sciences, College of Pharmacy , Western University of Health Sciences , Pomona , California 91766-1854 , United States.

Journal of Chemical Information and Modeling
|August 15, 2018
PubMed
Summary

New metallo-β-lactamase (MBL) inhibitors were identified to combat rising antibiotic resistance. These compounds, lacking thiols or carboxylates, show promise in restoring the effectiveness of β-lactam antibiotics against resistant bacteria.

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Area of Science:

  • Antimicrobial resistance
  • Medicinal chemistry
  • Enzyme inhibition

Background:

  • Metallo-β-lactamases (MBLs) confer resistance to a wide range of β-lactam antibiotics, a critical class of therapeutics.
  • The increasing prevalence of MBL-producing bacteria poses a significant global health threat, necessitating the development of novel therapeutic strategies.
  • Existing MBL inhibitors often have limitations, driving the search for new chemical scaffolds with improved properties.

Purpose of the Study:

  • To identify novel metallo-β-lactamase (MBL) inhibitors using virtual screening and experimental validation.
  • To develop MBL inhibitors that avoid off-target effects by excluding thiol and carboxylate groups.
  • To evaluate the inhibitory activity of selected compounds against clinically relevant MBLs, including NDM-1, IMP-1, and VIM-2.

Main Methods:

  • Virtual screening of a large compound library (approx. 1.5 million) using the Avalanche software package.
  • Selection of candidate inhibitors based on structural features designed to avoid off-target interactions.
  • Experimental validation of 32 selected compounds, including IC50 determination against NDM-1, IMP-1, and VIM-2.
  • Molecular docking studies to elucidate the binding modes and interactions of potent inhibitors.

Main Results:

  • Six out of 32 tested compounds demonstrated inhibitory activity with IC50 values below 40 μM against NDM-1 and/or IMP-1.
  • The most potent inhibitors achieved IC50 values of 19 ± 2 μM (NDM-1), 14 ± 1 μM (IMP-1), and 50 ± 20 μM (VIM-2).
  • Potent inhibitors, despite chemical diversity, featured hydroxyl, ketone, ester, amide, or sulfonyl groups, suggesting their role in Zn(II) coordination.

Conclusions:

  • Novel MBL inhibitor scaffolds, free of thiols and carboxylates, have been identified.
  • These compounds show potential for restoring the efficacy of β-lactam antibiotics against MBL-producing bacteria.
  • The identified scaffolds provide a promising starting point for the development of new anti-MBL agents.