The difluoromethyl group was designed by computational chemistry methods as a mimetic of the canonical P1 cysteine thiol for inhibitors of the hepatitis C virus NS3 protease. This modification led to the development of competitive, non-covalent inhibitor 4 (K(i) 30 nM) and reversible covalent inhibitors (6, K(i) 0.5 nM; and 8 K*(i) 10 pM).
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/s0960-894x(01)00842-3 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus.
J Mol Graph Model
December 2024
Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam; Institute of Natural Sciences, Hanoi National University of Education, Hanoi, Viet Nam.
The Hepatitis C virus (HCV) causes a variety of liver diseases, making it a global health issue that affects millions of people in the world. The NS3/4A protease has been considered a common target for anti-HCV treatments using direct-acting antiviral agents and their derivatives. Of the natural products that have been proposed for novel therapeutic product alternatives, the soft coral compounds are found to contain steroids with various bioactive properties for effective HCV treatments.
View Article and Find Full Text PDFMachine learning and molecular docking prediction of potential inhibitors against dengue virus.
Front Chem
December 2024
African Society for Bioinformatics and Computational Biology, Cape Town, South Africa.
Introduction: Dengue Fever continues to pose a global threat due to the widespread distribution of its vector mosquitoes, and . While the WHO-approved vaccine, Dengvaxia, and antiviral treatments like Balapiravir and Celgosivir are available, challenges such as drug resistance, reduced efficacy, and high treatment costs persist. This study aims to identify novel potential inhibitors of the Dengue virus (DENV) using an integrative drug discovery approach encompassing machine learning and molecular docking techniques.
View Article and Find Full Text PDFDiscovery of Potent Dengue Virus NS2B-NS3 Protease Inhibitors Among Glycyrrhizic Acid Conjugates with Amino Acids and Dipeptides Esters.
Viruses
December 2024
Department of Medical Laboratory Science and Biotechnology, Asia University, Taichung 41354, Taiwan.
This study investigated a library of known and novel glycyrrhizic acid (GL) conjugates with amino acids and dipeptide esters, as inhibitors of the DENV NS2B-NS3 protease. We utilized docking algorithms to evaluate the interactions of these GL derivatives with key residues (His51, Asp75, Ser135, and Gly153) within 10 Å of the DENV-2 NS2B-NS3 protease binding pocket (PDB ID: 2FOM). It was found that compounds and exhibited unique binding patterns, forming hydrogen bonds with Asp75, Tyr150, and Gly153.
View Article and Find Full Text PDFAntiviral Activity of Extracts and Dieckol Against Zika Virus.
Int J Mol Sci
December 2024
Jeju Bio Research Center, Korea Institute of Ocean Science and Technology (KIOST), Jeju 63349, Republic of Korea.
and its major compound dieckol, both natural marine products, possess antioxidant, anti-inflammatory, and metabolic-regulating effects. Zika virus (ZIKV), an arbovirus from the family, is transmitted by mosquitoes and causes serious illnesses in humans. This study aimed to evaluate the anti-ZIKV potential of and dieckol.
View Article and Find Full Text PDFTertiary Structures of Haseki Tick Virus Nonstructural Proteins Are Similar to Those of .
Int J Mol Sci
December 2024
State Research Center of Virology and Biotechnology "Vector", 630559 Kol'tsovo, Russia.
Currently, a large number of novel tick-borne viruses potentially pathogenic to humans are discovered. Studying many of them by classical methods of virology is difficult due to the absence of live viral particles or a sufficient amount of their genetic material. In this case, the use of modern methods of bioinformatics and synthetic and structural biology can help.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!