Molecules (Basel, Switzerland)Aug 27, 2026

New Computer-Designed Inhibitors Blocking SARS-CoV-2 Virus Entry and Replication

Long Covid Weekly Brief ↗PubMed ↗DOI ↗OA ↗

Abstract

The SARS-CoV-2 pandemic has led to increased drug resistance and long-COVID cases, highlighting the need for new treatments.

Various mutations of SARS-CoV-2 are contributing to drug resistance against existing treatments.
There has been a significant rise in cases of long-COVID since the onset of the pandemic.
Current treatments focus on disrupting the virus's entry and replication mechanisms.
The review discusses approved drugs, clinical candidates, and inhibitors currently in development.
Insights into how inhibitors bind to active sites are provided, emphasizing the role of computational studies in drug discovery.

Simplified

The SARS-CoV-2 pandemic has significantly impacted global health, politics, medicine, finance, and society. Since 2020, various mutations have been reported, leading to drug resistance in current treatments against different SARS-CoV-2 strains and a drastic increase in cases of long-COVID. This situation underscores the urgent need to develop targeted and effective drugs to combat the spread of SARS-CoV-2 strains and their mutants, manage long-COVID symptoms and prepare for future pandemics. Currently, the treatment of SARS-CoV-2 focuses on targeting the virus's entry and replication mechanisms to disrupt its life cycle. This review examines approved drugs, clinical candidates, and inhibitors under development, along with their bioassay data, while highlighting associated challenges. It illustrates how inhibitors bind to active sites, providing insights and emphasizing the importance of in silico studies, such as molecular docking, molecular dynamics simulation, FEP+, WaterMap, and quantitative structure-activity relationship (QSAR) analyses, and their correlation with experimental studies in expediting the drug discovery process. The review aims to provide researchers with insights into the gaps that need to be addressed concerning mutations affecting viral entry and to prepare for future pandemics.

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New Computer-Designed Inhibitors Blocking SARS-CoV-2 Virus Entry and Replication

Abstract

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