Applications of computer-aided approaches in the development of hepatitis C antiviral agents
ABSTRACT Introduction: Hepatitis C virus (HCV) is a global health problem that causes
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …
Molecular dynamics simulations, challenges and opportunities: a Biologist's prospective
Molecular dynamics (MD) is a computational technique which is used to study biomolecules
in virtual environment. Each of the constituent atoms represents a particle and hence the …
in virtual environment. Each of the constituent atoms represents a particle and hence the …
Hepatitis C: The Story of a Long Journey through First, Second, and Third Generation NS3/4A Peptidomimetic Inhibitors. What Did We Learn?
SD Martino, GL Petri, M De Rosa - Journal of Medicinal Chemistry, 2024 - ACS Publications
Hepatitis C viral (HCV) infection is the leading cause of liver failure and still represents a
global health burden. Over the past decade, great advancements made HCV curable, and …
global health burden. Over the past decade, great advancements made HCV curable, and …
Identification of potential inhibitors for HCV NS3 genotype 4a by combining protein–ligand interaction fingerprint, 3D pharmacophore, docking, and dynamic …
MAEM El-Hasab, EE El-Bastawissy… - Journal of …, 2018 - Taylor & Francis
HCV NS3 protease domain has been one of the most attractive targets for developing new
drugs for HCV infection and many drugs were successfully developed, but all of them were …
drugs for HCV infection and many drugs were successfully developed, but all of them were …
Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH
LVB Hoelz, VF Leal, CR Rodrigues… - Journal of …, 2016 - Taylor & Francis
The major cysteine protease of Trypanosoma cruzi, cruzain (CRZ), has been described as a
therapeutic target for Chagas' disease, which affects millions of people worldwide. Thus, a …
therapeutic target for Chagas' disease, which affects millions of people worldwide. Thus, a …
A novel molecular mechanism to explain mutations of the HCV protease associated with resistance against covalently bound inhibitors
NS3 is an important therapeutic target for direct-acting antiviral (DAA) drugs. However, many
patients treated with DAAs have unsustained virologic response (UVR) due to the high …
patients treated with DAAs have unsustained virologic response (UVR) due to the high …
Molecular and structural mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir
Hepatitis C virus, causative agent of chronic viral hepatitis, infects 71 million people
worldwide and is divided into seven genotypes and multiple subtypes with sequence …
worldwide and is divided into seven genotypes and multiple subtypes with sequence …
A comparative study of the efficiency of HCV NS3/4A protease drugs against different HCV genotypes using in silico approaches
AA Ezat, WM Elshemey - Life sciences, 2019 - Elsevier
Aims To investigate the efficacy of Direct Acting Antivirals (DAAs) in the treatment of different
Hepatitis C Virus (HCV) genotypes. Main methods Homology modeling is used to predict the …
Hepatitis C Virus (HCV) genotypes. Main methods Homology modeling is used to predict the …
The inhibitory potential of 2′-dihalo ribonucleotides against HCV: Molecular docking, molecular simulations, mm-bpsa, and dft studies
Sofosbuvir is the first approved direct-acting antiviral (DAA) agent that inhibits the HCV
NS5B polymerase, resulting in chain termination. The molecular models of the 2′-dihalo …
NS5B polymerase, resulting in chain termination. The molecular models of the 2′-dihalo …
Pan-NS3 protease inhibitors of hepatitis C virus based on an R3-elongated pyrazinone scaffold
AK Belfrage, E Abdurakhmanov, E Åkerblom… - European Journal of …, 2018 - Elsevier
Herein, we present the design and synthesis of 2 (1H)-pyrazinone based HCV NS3 protease
inhibitors and show that elongated R 3 urea substituents were associated with increased …
inhibitors and show that elongated R 3 urea substituents were associated with increased …