Virtual screening of commercial cyclic peptides as NS2B-NS3 protease inhibitor of dengue virus serotype 2 through molecular docking simulation

International Symposium on Current Progress in Functional Materials

Nasution, M.A.F.^1 ; Aini, R.N.^1 ; Tambunan, U.S.F.^1

Bioinformatics Research Group, Department of Chemistry, Faculty of Mathematics, Natural Sciences Universitas Indonesia, Kampus UI Depok, Depok

16424, Indonesia^1

关键词: Atrial natriuretic peptides;    Brain natriuretic peptide;    Inhibition activity;    Molecular docking simulations;    Natriuretic factor;    NS3 protease inhibitors;    Pharmacological properties;    Virus replication;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/188/1/012017/pdf
DOI  :  10.1088/1757-899X/188/1/012017

来源: IOP

【 摘 要 】

A disease caused by dengue virus infection has become one of the major health problems in the world, particularly in Asia, Africa, and South America. This disease has become endemic in more than 100 countries, and approximately 100 million cases occur each year with 2.5 billion people or 40% of the world population at risk of having this virus infection. Therefore, we need an antiviral drug that can inhibit the activity of the enzymes that involved in the virus replication in the body. Lately, the peptide-based drug design has been developed and proved to have interesting pharmacological properties. This study uses commercially cyclic peptides that have already marketed. The purpose of this study is to screen the commercial cyclic peptides that can be used as an inhibitor of the NS2B-NS3 protease of dengue virus serotype 2 (DENV-2) through molecular docking simulations. Inhibition of NS3 protease enzyme can lead to enzymatic inhibition activity so the formed polyprotein from the translation of RNA cannot be cut into pieces and remain in the long strand form. Consequently, proteins that are vital for the sustainability of dengue virus replication cannot be formed. This research resulted in [alpha]-ANF (1-28), rat, Brain Natriuretic Peptide, porcine, Atrial Natriuretic Factor (3-28) (human) and Atrial Natriuretic Peptide (126-150) (rat) as the best drug candidate for inhibiting the NS2B-NS3 protease of DENV-2.