In silico drug discovery targeting Chikungunya virus
Abstract
In recent years, there has been an emergence or re-emergence of Chikungunya virus (CHIKV), a member of the alphavirus. The virus is one of the arboviruses, and it is classified as a neglected tropical disease in more than 55 different countries in the world, including many African and Asian countries, Europe, Americas, and Australia. In 2008, it was listed in the US National Institute of Allergy and Infectious Disease (NIAID) category C priority pathogen due to its morbidity and mortality rates. In addition to damaging global health, the virus also imposes a huge economic burden on affected countries. However, there is currently no licensed vaccine or effective drug to combat the disease. Up to now, there have been few studies focusing on finding potential inhibitors of CHIKV. Taking advantage of all available data about CHIKV and a combination of different computational methods, this study aimed to discover and develop an approach leading to identifying inhibitors against this virus. The study targeted the non-structural proteins, nsP3 macrodomain and nsP2 protease, which play crucial roles in the viral replication and transcription (Chapter 2 and Chapter 3), and the envelope glycoprotein complexes responsible for virus entry and attachment (Chapter 4). Initially, this study searched for potential binding pockets of the CHIKV protein structures. A combination of computational tools including molecule docking, virtual screening, molecule dynamics simulations, and binding…
How strong is the evidence?
Evidence Hub reads this as a thesis, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Quantum dots: synthesis, bioapplications, and toxicity
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- A Guide to In Silico Drug Design
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.