On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus

Duy Phuong Nguyen; Ha Xuan Nguyen; Hue Van Nguyen; Linh Mai Dang; Minh Tho Nguyen; Hue Thi Minh Nguyen

doi:10.1016/j.jmgm.2024.108936

On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus

J Mol Graph Model. 2024 Dec 27:136:108936. doi: 10.1016/j.jmgm.2024.108936. Online ahead of print.

Authors

Duy Phuong Nguyen¹, Ha Xuan Nguyen², Hue Van Nguyen³, Linh Mai Dang³, Minh Tho Nguyen⁴, Hue Thi Minh Nguyen⁵

Affiliations

¹ Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam. Electronic address: [email protected].
² Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Viet Nam.
³ Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam.
⁴ Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Viet Nam; Faculty of Applied Technology, School of Technology, Van Lang University, Ho Chi Minh City, Viet Nam.
⁵ 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.

PMID: 39793475
DOI: 10.1016/j.jmgm.2024.108936

Abstract

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. They are screened to search for HCV inhibitors using computational approaches to screen for potential HCV inhibitors from the extracts of soft corals. Among 188 steroids considered, the five top compounds are selected for evaluation of binding affinities and stabilities using molecular docking and dynamics simulations, as well as with absorption, distribution, metabolism, excretion, and toxicity to assess the drug's performance.

Keywords: Hepatitis C virus; Molecular docking; Molecular dynamics; Soft corals; Virtual screening.