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Ligand Binding Sites

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...

The Equilibrium Binding Constant and Binding Strength

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:

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Related Experiment Video

Updated: Mar 31, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Screening of potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation

Kajal Verma¹, Lakshmi Pillai¹

¹Institute of Sciences, SAGE University, Indore, Madhya Pradesh, India.

|March 30, 2026

Summary

This study screened ZINC database compounds for potential breast cancer drug ligands targeting RAC1B. Five compounds showed optimal binding, offering promising leads for further drug development.

Keywords:

ADME Breast cancer RAC1B molecular docking molecular dynamics simulation pharmacophore modelling

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Last Updated: Mar 31, 2026

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Published on: May 9, 2025

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Published on: June 20, 2025

Area of Science:

Oncology
Computational Chemistry
Drug Discovery

Background:

Breast cancer is the most common cancer diagnosis in women globally.
Identifying novel therapeutic targets and drug candidates is crucial for improving patient outcomes.
RAC1B is implicated in cancer progression, making it a potential target for drug development.

Purpose of the Study:

To screen for potential drug ligands that bind to RAC1B.
To identify novel compounds from the ZINC database for breast cancer therapy.

Main Methods:

Utilized molecular docking and dynamics simulation analysis.
Screened the ZINC database for compounds with optimal binding affinity to RAC1B.

Main Results:

Identified five lead compounds (ZINC5277811, ZINC16485670, ZINC20530618, ZINC29990274, ZINC3528881) with optimal binding to RAC1B.
These compounds demonstrate significant potential for further investigation.

Conclusions:

The identified compounds represent promising candidates for breast cancer drug development targeting RAC1B.
Further experimental validation is warranted to confirm the efficacy and safety of these lead compounds.