Computational Analysis of Peptide Binding on Dengue-Associated Host Proteins POLR2A and Elongin C: Network Pharmacology, Molecular Docking, and Dynamics Simulation Insights

Repurposing of DrugBank small molecules against Dengue virus capsid protein: an in silico study

Residue-level predictions of the protein-protein interactions of the hepatitis B virus core and envelope proteins

We here predicted the interactions between the capsid (Cp) and envelope proteins (S/M/LHBs) of the hepatitis B virus using a recently established mutation-driven deep-learning model, as well as coevolution signatures that serve as markers of physical interactions and/or functional relationships. The sequence-based anal...

Computational discovery of novel human rhinovirus 3 C protease inhibitors: molecular docking, dynamic simulations, free energy landscape, MMPBSA and ADMET analysis.

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches

The findings suggest that Lig-1, followed by Lig-3, may serve as promising computational lead compounds targeting SARS-CoV-2 MPro, representing promising candidates for further experimental validation.

Structural and energetics insights into high-affinity inhibitors binding to human metapneumovirus nucleocapsid protein: A one-microsecond molecular dynamics simulation study

Human metapneumovirus (HMPV) is a major cause of acute respiratory infections, especially among children and immunocompromised patients, but until now, no antiviral therapy has been approved. Nucleocapsid (N) protein, an ultra-conserved protein critical to the encapsidation of RNA and replication, is an attractive anti...

Molecular Docking and Dynamics Analyses for Evaluation of Interactions Between the Human Receptor and Viral Proteins of Enterovirus A71

Enterovirus A71 (EV‐A71) is a major cause of hand, foot, and mouth disease and is linked to severe neurological complications in children. No approved antiviral therapy is currently available, and vaccine coverage remains limited, highlighting the need for new therapeutics. This study examined interactions between EV...