Molecular Docking Applications in Anticancer Drug Discovery

Molecular docking has emerged as a cornerstone of structure-based anticancer drug discovery, enabling the prediction of ligand–target interactions at atomic resolution. By simulating the binding modes and affinities of small molecules within the active sites of oncogenic proteins, docking streamlines the identification and optimisation of lead compounds. Integration with high-throughput virtual screening allows thousands of candidate compounds to be evaluated in silico against validated targets such as kinases, topoisomerases and growth factor receptors. Docking outputs guide medicinal chemists in refining pharmacophores, improving target selectivity and predicting off-target liabilities. Combined with molecular dynamics simulations and free-energy calculations, docking transforms static poses into dynamic binding landscapes, revealing induced-fit effects and allosteric modulation. This in silico paradigm accelerates hit-to-lead campaigns, reduces attrition in the drug-development pipeline and fosters the rational design of novel anticancer agents with enhanced efficacy and reduced toxicity.

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Molecular Docking Applications in Anticancer Drug Discovery publication trend

The graph below shows the total number of articles in molecular docking applications in anticancer drug discovery across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular docking: Computational method that predicts the preferred orientation and binding affinity of a small molecule within a protein’s active site.

Molecular dynamics simulation: Time-resolved modelling technique that explores the conformational flexibility of ligand–protein complexes.

Structure-based drug design: Strategy that uses three-dimensional structural information of biological targets to guide the optimisation of therapeutic compounds.

Binding affinity: Quantitative measure of the strength of the interaction between a ligand and its target protein, often expressed as IC50 or free-energy values.

Pharmacophore: Abstract representation of the steric and electronic features necessary for optimal interaction with a specific biological target.

References

1. Design and synthesis of thiazolidine-2,4-diones hybrids with 1,2-dihydroquinolones and 2-oxindoles as potential VEGFR-2 inhibitors: in-vitro anticancer evaluation and in-silico studies. Journal of Enzyme Inhibition and Medicinal Chemistry (2022).
2. Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects. Molecules (2022).
3. Novel 7-Deazapurine Incorporating Isatin Hybrid Compounds as Protein Kinase Inhibitors: Design, Synthesis, In Silico Studies, and Antiproliferative Evaluation. Molecules (2023).