Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Protein-protein Interfaces

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...

You might also read

Related Articles

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

Sort by

Same author

Correction: Mukavi et al. Antiprotozoal Aminosteroid Alkaloids from <i>Buxus obtusifolia</i> (Mildbr.) Hutch. <i>Molecules</i> 2025, <i>30</i>, 4558.

Molecules (Basel, Switzerland)·2026

Same author

Seasonal and Organ-Specific Variations of Alkaloids in <i>Buxus obtusifolia</i> (Mildbr.) Hutch: A Multivariate LC/MS Study.

Plants (Basel, Switzerland)·2026

Same author

Spider Venom Peptides as Potential Allosteric Inhibitors of Undecaprenyl Diphosphatase (UppP) from <i>Acinetobacter baumannii</i>: In Silico Identification and Structural Analysis.

Toxins·2026

Same author

Integrated DFT and Cyclic Voltammetry Approach for Screening Redox-Active Knoevenagel Adducts with Potential Antioxidant Applicability.

ACS omega·2026

Same author

Recurrent Sesquiterpenes in Siparuna guianensis Essential Oil: Therapeutic Potential and Pharmacokinetic Insights.

BioMed research international·2026

Same author

N-acetylcysteine mitigates oxidative stress and reduces alveolar bone damage on experimental periodontitis in rats.

Naunyn-Schmiedeberg's archives of pharmacology·2026

Search research articles

Related Experiment Video

Updated: Sep 18, 2025

Detection and Isolation of Cancer in Prostate Biopsies Using Stimulated Raman Histology and Artificial Intelligence

Detection and Isolation of Cancer in Prostate Biopsies Using Stimulated Raman Histology and Artificial Intelligence

Published on: June 10, 2025

Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach.

Norberto S Costa^1,2, Lúcio R Lima², Jorddy N Cruz²

¹Graduate Program in Pharmaceutical Sciences, Federal University of Amapá, Macapa 68902-280, AP, Brazil.

Pharmaceuticals (Basel, Switzerland)

|June 27, 2025

Summary

This study used chemoinformatics to find new prostate cancer drugs. Four compounds showed promise for inhibiting cancer growth by interacting with the androgen receptor.

Keywords:

antiandrogen molecular docking molecular dynamics prostate cancer virtual screening

More Related Videos

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

Chick Heart Invasion Assay for Testing the Invasiveness of Cancer Cells and the Activity of Potentially Anti-invasive Compounds

Chick Heart Invasion Assay for Testing the Invasiveness of Cancer Cells and the Activity of Potentially Anti-invasive Compounds

Published on: June 6, 2015

Related Experiment Videos

Last Updated: Sep 18, 2025

Detection and Isolation of Cancer in Prostate Biopsies Using Stimulated Raman Histology and Artificial Intelligence

Detection and Isolation of Cancer in Prostate Biopsies Using Stimulated Raman Histology and Artificial Intelligence

Published on: June 10, 2025

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

Chick Heart Invasion Assay for Testing the Invasiveness of Cancer Cells and the Activity of Potentially Anti-invasive Compounds

Chick Heart Invasion Assay for Testing the Invasiveness of Cancer Cells and the Activity of Potentially Anti-invasive Compounds

Published on: June 6, 2015

Area of Science:

Computational chemistry
Drug discovery
Oncology

Background:

Prostate cancer is a leading cancer in men over 50.
Increasing life expectancy contributes to rising prostate cancer rates.
Androgenic stimulation drives prostate cancer development and progression.

Purpose of the Study:

To identify novel anti-prostate cancer agents using chemoinformatics.
To screen large compound databases (Princeton and Zinc Drug).
To discover potential inhibitors targeting prostate cancer pathways.

Main Methods:

Virtual screening using ROCS and EON.
Pharmacokinetic and toxicological property predictions (ADME/Tox).
Molecular docking, synthetic accessibility, and molecular dynamics simulations.

Main Results:

Identified four potential drug candidates: ZINC34176694, ZINC03876158, ZINC04097308, and ZINC03977981.
Selected compounds demonstrated favorable ADME/Tox profiles.
All candidates exhibited desirable pharmacokinetic parameters.

Conclusions:

Docking and molecular dynamics confirmed compound stability.
Selected molecules effectively interact with the androgen receptor.
These compounds represent promising leads for new prostate cancer therapeutics.