Underpinning all drug discovery projects is the interaction between a drug and its target,
usually a protein. Thus, improved methods for predicting the magnitude of protein–ligand …

In a matter of three decades, free‐energy calculations have emerged as an indispensable
tool to tackle deep biological questions that experiment alone has left unresolved. In spite of …

Hepatitis C virus (HCV) NS3/4A protease is an important and attractive target for anti-HCV
drug development and discovery. Vaniprevir (phase III clinical trials) and MK-5172 (phase II …

Oseltamivir (Tamiflu) is the most accepted antiviral drug that targets the neuraminidase (NA)
protein to inhibit the viral release from the host cell. Few H1N1 influenza strains with the …

Highlights•Viral protein simulations are among the largest all-atom simulations ever
published.•All-atom simulations reveal the dynamics of viral proteins at chemical …

Subcritical water extract (SWE) of Brassica juncea was studied for antiviral effects against
influenza virus A/H1N1 and for the possibility of application as a nonfat milk supplement for …

We present orally administrable prodrugs (OSC-GCDI s) of guanidino oseltamivir
carboxylate (GOC) based on guanidine cyclic diimide (GCDI) to treat influenza viruses. By …

Abstract Hepatitis C virus (HCV) NS5B protein is an RNA-dependent RNA polymerase
(RdRp) with essential functions in viral genome replication and represents a promising …

Neuraminidase is the main target for current influenza drugs. Reduced susceptibility to
oseltamivir, the most widely prescribed neuraminidase inhibitor, has been repeatedly …

Neuraminidase (NA) inhibitors are used for the prevention and treatment of influenza A virus
infections. Two subtypes of NA, N1 and N2, predominate in viruses that infect humans, but …