Hit identification of SMYD3 enzyme inhibitors using structure-based pharmacophore modeling

Related Experiment Video

Updated: Jan 22, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
05:50

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Published on: September 26, 2025

1.5K

Soraya M Alnabulsi1, Nizar A Al-Shar'i1

  • 1Department of Medicinal Chemistry & Pharmacognosy, Faculty of Pharmacy, Jordan University of Science & Technology, PO Box 3030, Irbid 22110, Jordan.

Future Medicinal Chemistry
|July 9, 2019
PubMed

Insights

Researchers identified a novel small molecule inhibitor scaffold for the SMYD3 enzyme, which is overexpressed in various cancers. This discovery offers a potential new therapeutic strategy for Kras-driven cancers, including pancreatic and lung adenocarcinoma.

Area of Science:

  • Oncology
  • Biochemistry
  • Drug Discovery

Background:

  • SMYD3 enzyme is overexpressed in multiple cancer types.
  • SMYD3 facilitates methylation of MAP3K2, promoting Kras-driven cancers like pancreatic and lung adenocarcinoma.

Purpose of the Study:

  • To identify novel small molecule inhibitors targeting the SMYD3 enzyme.
  • To explore therapeutic strategies against SMYD3-driven cancers.

Main Methods:

  • Generated a hybrid 3D structure-based pharmacophore model of SMYD3.
  • Performed virtual screening of the Maybridge database against the pharmacophore model.
  • Utilized CDOCKER docking algorithms for hit validation and selection.
  • Evaluated the inhibitory activity of top-ranked small molecule hits.

Main Results:

  • Identified a novel small molecule inhibitor scaffold for SMYD3.
  • The screening and docking approach successfully pinpointed potential SMYD3 inhibitors.

Conclusions:

  • The identified SMYD3 inhibitor scaffold shows promise for developing new cancer therapeutics.
  • This study provides a foundation for further drug development targeting SMYD3 in oncology.
Keywords:
SMYD3 enzymeanticancerassay developmenthit identificationpharmacophorestructure-based drug design

More Related Videos

A High Content Imaging Assay for Identification of Botulinum Neurotoxin Inhibitors14:10

A High Content Imaging Assay for Identification of Botulinum Neurotoxin Inhibitors

Published on: November 14, 2014

9.0K
Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography06:19

Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

Published on: March 10, 2023

5.6K

Related Concept Videos

Enzymes02:34

Enzymes

Inside living organisms, enzymes act as catalysts for many biochemical reactions involved in cellular metabolism. The role of enzymes is to reduce the activation energies of biochemical reactions by forming complexes with its substrates. The lowering of activation energies favor an increase in the rates of biochemical reactions.
Enzyme deficiencies can often translate into life-threatening diseases. For example, a genetic abnormality resulting in the deficiency of the enzyme G6PD...
93.9K
Antihypertensive Drugs: Angiotensin-Converting Enzyme Inhibitors01:30

Antihypertensive Drugs: Angiotensin-Converting Enzyme Inhibitors

Angiotensin-converting enzyme (ACE), a vital component of the renin-angiotensin-aldosterone system, is abundant in lung endothelial cells. ACE converts the inactive decapeptide, angiotensin I, into the active octapeptide, angiotensin II. This potent vasoconstrictor narrows blood vessels, increasing resistance to blood flow and elevating blood pressure. Angiotensin II also stimulates aldosterone production, encouraging kidney cells to reabsorb more sodium and water from urine, thereby increasing...
2.4K
Eukaryotic Transcription Inhibitors01:52

Eukaryotic Transcription Inhibitors

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.
Eukaryotic transcription inhibitors usually contain two distinct domains, a...
10.9K
Enzyme Kinetics01:19

Enzyme Kinetics

Enzymes speed up reactions by lowering the activation energy of the reactants. The speed at which the enzyme turns reactants into products is called the rate of reaction. Several factors impact the rate of reaction, including the number of available reactants. Enzyme kinetics is the study of how an enzyme changes the rate of a reaction.
Scientists typically study enzyme kinetics with a fixed amount of enzyme in the controlled environment of a test tube. When more reactant, or substrate, is...
103.8K
Enzyme-linked Receptors01:00

Enzyme-linked Receptors

Enzyme-linked receptors are proteins that act as both receptor and enzyme, activating multiple intracellular signals. This is a large group of receptors that include the receptor tyrosine kinase (RTK) family. Many growth factors and hormones bind to and activate the RTKs.
Neurotrophin (NT) receptors are a family of RTKs, including trkA, trkB, and trkC (tropomyosin-related kinase) receptors. TrkA is specific for nerve growth factor (NGF), neurotrophin-6, and neurotrophin-7. TrkB binds...
86.2K
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
11.7K