AIMC Topic: Antiviral Agents
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In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19.
PloS one
Jun 25, 2025
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
Jun 6, 2025
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
May 26, 2025
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 ...
Remdesivir associated with reduced mortality in hospitalized COVID-19 patients: treatment effectiveness using real-world data and natural language processing.
BMC infectious diseases
Apr 12, 2025
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
Apr 10, 2025
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
Apr 10, 2025
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...
A deep learning model for structure-based bioactivity optimization and its application in the bioactivity optimization of a SARS-CoV-2 main protease inhibitor.
European journal of medicinal chemistry
Apr 5, 2025
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
Direct-acting antivirals (DAA) positively affect depression and cognitive function in patients with chronic hepatitis C.
PloS one
Apr 4, 2025
The aim of the study was to determine how depression and cognitive dysfunction in patients with chronic hepatitis C virus (HCV) infection are affected by treatment with direct-acting antivirals (DAA). Fifty-two chronic hepatitis C patients underwent ...
Machine Learning-Guided Screening and Molecular Docking for Proposing Naturally Derived Drug Candidates Against MERS-CoV 3CL Protease.
International journal of molecular sciences
Mar 26, 2025
In this study, we utilized machine learning techniques to identify potential inhibitors of the MERS-CoV 3CL protease. Among the models evaluated, the Random Forest (RF) algorithm exhibited the highest predictive performance, achieving an accuracy of ...
A Review of In Silico Approaches for Discovering Natural Viral Protein Inhibitors in Aquaculture Disease Control.
Journal of fish diseases
Mar 20, 2025
Viral diseases pose a significant threat to the sustainability of global aquaculture, causing economic losses and compromising food security. Traditional control methods often demonstrate limited effectiveness, highlighting the need for alternative a...
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