In silico docking and molecular dynamics simulation analysis of phytochemicals targeting human metapneumovirus fusion protein

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Viral respiratory infections still exist as a major global health concern. Influenza A viruses and human metapneumoviruses are among the main pathogens responsible for infections that can progress to severe acute respiratory forms. Despite the availability of certain therapeutic options, the need for effective treatmen...

Repurposing FDA‐Approved Antiviral Drugs Against Human Metapneumovirus Fusion Protein: Integrated Docking, Molecular Dynamics, and Quantum Chemical Insights

Human metapneumovirus (HMPV) is a major respiratory pathogen lacking an approved targeted antiviral therapy. This study aimed to identify FDA‐approved antiviral drugs targeting the prefusion HMPV fusion glycoprotein using an integrated computational framework. Fourteen FDA‐approved antiviral drugs and two control c...

Computational prediction of flavonoid inhibitors targeting the infectious bronchitis virus spike protein through integrated virtual screening and molecular dynamics

In silico investigation and identification of potential phytocompounds targeting dengue virus NS5 methyltransferase

Targeting Ebola Virus VP30 with Quercetin Derivatives: An Integrated Molecular Docking, MD Simulation, ADMET, and DFT Study

D1 and D2 derivatives have good drug-like and safety profiles, while their bioavailability is moderate with the possibility of nephrotoxicity, and density functional theory calculations showed that both analogues have favorable electronic structures, such as a low HOMO-LUMO gap and lowest unoccupied molecular orbital,...

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...