Spondias mombin: in Silico Screening of 1,2-Benzenedicarboxylic Acid,
Butyl 2-Methylpropyl Ester (Fragment of Geraniin) as Anti-Marburg virus
agent
Abstract
Background and Purpose Belonging to the family Anacardiaceae, Spondias
mombin Linn (SM) has been used in ethnomedicines in the treatment of
diseases including viral diseases. This study aims to identify
anti-viral volatiles from Geraniin and alcoholic leaf extracts of
Spondias mombin Linn as potential anti-Filoviral agent against the
Marburg virus (MARV VP35) by the use Gas Chromatographic–Mass
Spectrometry (GC-MS) and computer-aided techniques. Experimental
Approach We used phytochemical processes and computer aided drug design
in the identification (by GC-MS) of anti-viral phytochemical compounds
from leaf extracts of S. mombin, constituents of Geraniin and
anti-filoviral activity through molecular docking and molecular
simulation respectively. Key Results Geranyl benzoate including four (4)
antiviral compounds, D-Limonene, p-Cymene, Thymol, L-.alpha.- Terpineol
and 1,2-Benzenedicarboxylic acid, butyl -2- methylpropyl ester
(1,2BAB-2-MPE) were obtained from fractions of alcoholic SM leaf
extracts and 98% pure Geraniin respectively. In silico analysis
identified 1,2BAB-2-MPE as the most favourable potential binders MARV
VP35 binder characterised by high-affinity interactions binding site
residues which favour pocket stability. Conclusions and Implications Our
findings, identified Geranyl benzoate compound reported for the first
time in ethanolic leaf extracts of SM and 1,2BAB-2-MPE as potential
anti-filoviral candidate against Marburg viruses VP35. Our study may
provide insights further developed 1,2BAB-2-MPE and /or SM leaf extracts
as a therapeutic agent against Marburg viruses