Pharmaco-phytochemistry of esters isolated from leaf extracts of Spondias mombin as potential antiviral agents

Abstract

The present work reports on the isolation and characterisation of two novel antiviral ester compounds from dichloromethane leaf extracts of Spondias mombin (SM). The characterisation and structural elucidation were established from spectroscopic evidence of nuclear magnetic resonance, Fourier transform infrared and mass spectroscopy. The compounds identified were 6-methylheptyl pentadecanoate and 6-methylheptyl-15-(1,2,3,4,4a,8a-hexahydronaphthalen-1-yl)pentadecanoate. The novel isolated ester compounds were reported to have anti-rhino virus activity in silico against a known biological target (HsNMT1) that plays a key role in developing therapeutics against the common cold. Molecular docking analysis revealed the binding affinity across all targets within the range of −4.6 to −8.2 kcal/mol, whilst molecular dynamic simulation showed that systems attained good stability due to the maintenance of mean root-mean-square deviation values within the acceptable range of 1.5−2.5 Å. It can be concluded that the novel compounds are potential inhibitory candidates against rhinovirus protein target HsNMT1. However, in vitro and in vivo experiments are further required to validate the possible inhibitory candidates against rhinovirus disease (common cold). Significance: The significance of this study contributes to the scientific rationale for using SM leaf extracts to treat viral diseases. Two novel compounds, 6-methylheptyl pentadecanoate and 6-methylheptyl-15-(1,2,3,4,4a,8a-hexahydronaphthalen-1-yl)pentadecanoate, were predicted through computer-aided techniques to possess anti-rhinovirus properties.

Keywords

• Spondias mombin
• phytochemistry
• ethnomedicine
• pharmacological activity
• esters
• rhinovirus