title: Screening of commercial cyclic peptides as inhibitor envelope protein dengue virus (DENV) through molecular docking and molecular dynamics.
abstract: Dengue virus (DENV) has spread throughout the world, especially in tropical climates. Effective treatment of DENV infection is not yet available although several candidate vaccines have been developed. Treatment at this time is only to reduce symptoms and reduce the risk of death. Therefore, antiviral treatment is much needed. Envelope protein is one of the structural proteins of DENV which is known and could be a target of antiviral inhibitors and plays a special role in the fusion process. The aim of this research is to screen the commercial cyclic peptides which are used as inhibitors of envelope protein DENV through molecular docking and molecular dynamics at 310 and 312 K. Screening of commercial cyclic peptides through molecular docking ligands obtained best 10 ligands then examined the interaction between hydrogen bonding and residue contacts of the cavity envelope protein and obtained best three ligands which could enter the cavity of envelope protein overall. The three ligands were predicted through the ADME-Tox and the best ligand obtained was BNP (7-32), porcine. The results of molecular dynamics simulations at 310 and 312 K revealed that ligand can maintain interaction with the cavity of the target.
authors: Department of Chemistry, Faculty of Mathematics and Science, University of Indonesia, 16424, Depok, Indonesia.
authors: A A
authors: AA
authors: Parikesit
authors: Department of Chemistry, Faculty of Mathematics and Science, University of Indonesia, 16424, Depok, Indonesia.
authors: Kinanty
authors: Department of Chemistry, Faculty of Mathematics and Science, University of Indonesia, 16424, Depok, Indonesia.
authors: U S F
authors: US
authors: Tambunan
mesh_terms: D000595:Amino Acid Sequence; D000998:Antiviral Agents / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D001665:Binding Sites; D003716:Dengue Virus / Q000187:drug effects* / Q000378:metabolism; D055808:Drug Discovery / Q000379:methods*; D006860:Hydrogen Bonding; D008024:Ligands; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D010456:Peptides, Cyclic / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D011487:Protein Conformation; D013696:Temperature; D014759:Viral Envelope Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D008024:Ligands; D010456:Peptides, Cyclic; D014759:Viral Envelope Proteins