Molecular Docking and Therapeutics in COVID-19

Molecular docking has become a cornerstone of antiviral drug discovery in the COVID-19 era, enabling rapid in silico screening of small molecules against key SARS-CoV-2 proteins. This approach models the fit between a ligand and targets such as the main protease (Mpro), the spike glycoprotein receptor-binding domain and host factors like angiotensin-converting enzyme 2 (ACE2). By predicting binding modes and affinities, researchers can prioritise existing drugs for repurposing or guide the design of novel inhibitors. Complemented by molecular dynamics simulations, docking studies refine our understanding of thermodynamic stability and protein–ligand interactions. Collectively, these computational pipelines have accelerated the identification of promising therapeutic candidates—ranging from antiviral agents and antihypertensive compounds to natural products—providing a global framework for the development of effective and accessible COVID-19 treatments.

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Molecular Docking and Therapeutics in COVID-19 publication trend

The graph below shows the total number of articles in molecular docking and therapeutics in covid-19 across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular docking: Computational method predicting how small molecules bind to protein targets.

Molecular dynamics simulation: Technique that models the time-dependent behaviour of protein–ligand complexes under physiological conditions.

Main protease (Mpro): SARS-CoV-2 enzyme essential for processing viral polyproteins and viral replication.

ACE2 receptor: Host cell surface enzyme that mediates viral entry via spike protein binding.

IC₅₀: Concentration of a compound required to inhibit 50% of target activity in vitro.

References

1. Repurposing clinically available drugs and therapies for pathogenic targets to combat SARS‐CoV‐2. MedComm (2023).
2. Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor. Frontiers in Chemistry (2021).
3. Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights. RSC Advances (2021).