Chemoinformatics investigation of newly designed borneol and phenolic diterpenoid derivatives as potential anti-influenza A virus agents

Influenza A virus (IAV) strains are largely expedited by viral mutations and genome reassortments which eventually result in pandemics. As such, the need to search and discover more potent influenza inhibitors is necessary to prevent future outbreaks. This study utilized the in-silico designing strategy to discover fifteen (15) potential candidates obtained from two (2) identified hit templates of borneol and phenolic diterpenoid derivatives as inhibitors of influenza hemagglutinin (HA) protein. The results revealed that the predicted activity (pIC50) and MolDock scores of the newly designed borneols (8a-j) and phenolic diterpenoids (18a-e) are better than their respective template and standard references. Furthermore, the best-designed compounds (8i and 18a) were revealed to have good conformational stability in the active pocket of the HA receptor with MolDock scores of − 124.07 kcal/mol for the 8i complex, and − 155.66 kcal/mol for the 18a complex which are further validated by the MD simulations of 100 ns under physiological conditions. The molecular simulations, quantum chemical descriptors, thermodynamic, and in-silico pharmacokinetic analysis in the study described the significance of the designed candidates as potential HA inhibitors for influenza therapy.