Sub-structure-based screening and molecular docking studies of potential enteroviruses inhibitors

• Published in: Computational biology and chemistry 2021-06, Vol.92, p.107499-107499, Article 107499
• Main Authors: James, Stephen Among, Yam, Wai Keat
• Format: Article
• Language: English
• Subjects: Antiviral agents; Molecular docking; Pleconaril; Rhinoviruses; Sub-structure
• ISSN: 1476-9271; 1476-928X
• DOI: 10.1016/j.compbiolchem.2021.107499

Rhinoviruses (RV), especially Human rhinovirus (HRVs) have been accepted as the most common cause for upper respiratory tract infections (URTIs). Pleconaril, a broad spectrum anti-rhinoviral compound, has been used as a drug of choice for URTIs for over a decade. Unfortunately, for various complications associated with this drug, it was rejected, and a replacement is highly desirable. In silico screening and prediction methods such as sub-structure search and molecular docking have been widely used to identify alternative compounds. In our study, we have utilised sub-structure search to narrow down our quest in finding relevant chemical compounds. Molecular docking studies were then used to study their binding interaction at the molecular level. Interestingly, we have identified 3 residues that is worth further investigation in upcoming molecular dynamics simulation systems of their contribution in stable interaction.