AIMC Topic: Antiviral Agents

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Ionic liquids and lysosomotropic detergents as inhibitors of the SARS-CoV-2 main protease: QSAR modeling, synthesis and biological testing.

Biochemical and biophysical research communications
SARS-CoV-2 infection is highly contagious, prompting the World Health Organization to classify it as a global public health emergency. The virus has numerous potential hosts, which complicates efforts for effective prevention, diagnosis, and treatmen...

Discovery of SARS-CoV-2 papain-like protease inhibitors through machine learning and molecular simulation approaches.

Drug discoveries & therapeutics
The papain-like protease (PLpro), a cysteine protease found in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), plays a crucial role in viral replication by cleaving the viral polyproteins and interfering with the host's innate immune re...

In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19.

PloS one
The global pandemic, due to the emergence of COVID-19, has created a public health crisis. It has a huge morbidity rate that was never comprehended in the recent decades. Despite numerous efforts, potent antiviral drugs are lacking. Repurposing of dr...

AVP-HNCL: Innovative Contrastive Learning with a Queue-Based Negative Sampling Strategy for Dual-Phase Antiviral Peptide Prediction.

Journal of chemical information and modeling
Viral infections have long been a core focus in the field of public health. Antiviral peptides (AVPs), due to their unique mechanisms of action and significant inhibitory effects against a wide range of viruses, exhibit tremendous potential in protec...

In-silico evaluation of Azadirachta indica-derived Daucosterol against key viral proteins of Ebolavirus using ML and MD simulations approach.

Journal of biological physics
Ebola virus disease (EVD) is an acute life-threatening disease caused by highly pathogenic Ebolavirus (EBOV), with reported case fatality rates reaching 90%. There have been numerous EBOV outbreaks and epidemics since the first outbreak was reported ...

Cangrelor and AVN-944 as repurposable candidate drugs for hMPV: analysis entailed by AI-driven in silico approach.

Molecular diversity
Human metapneumovirus (hMPV) primarily causes respiratory tract infections in young children and older adults. According to the 2024 Human Pneumonia Etiology Research for Child Health (PERCH) study, hMPV is the second leading common cause of pneumoni...

Interpretable machine learning model for prediction functional cure in chronic hepatitis B patients receiving Peg-IFN therapy: A multi-center study.

International journal of medical informatics
BACKGROUND: Functional cure is the ideal treatment goal for chronic hepatitis B (CHB) treatment. We developed and validated machine learning (ML) models to predict functional cure in CHB patients.

Remdesivir associated with reduced mortality in hospitalized COVID-19 patients: treatment effectiveness using real-world data and natural language processing.

BMC infectious diseases
BACKGROUND: Remdesivir (RDV) was the first antiviral approved for mild-to-moderate COVID-19 and for those patients at risk for progression to severe disease after clinical trials supported its association with improved outcomes. Real-world evidence (...

Traditional Chinese medicine as a promising choice for future control of PEDV.

Virus research
Porcine epidemic diarrhea virus (PEDV) is the major agent of the recent outbreaks of diarrhea in piglets, which has caused huge economic losses to the global swine industry. Since traditional vaccine strategies cannot provide complete protection for ...

Enhancing the understandings on SARS-CoV-2 main protease (M) mutants from molecular dynamics and machine learning.

International journal of biological macromolecules
While star drugs like Paxlovid have shown remarkable performance in combating SARS-CoV-2, we still face serious challenges such as viral mutants and resistance. In this study, we employ a computational framework combining molecular dynamics (MD) simu...