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Spondias mombin: in Silico Screening of 1,2-Benzenedicarboxylic Acid, Butyl 2-Methylpropyl Ester (Fragment of Geraniin) as Anti-Marburg virus agent
  • Akwasi Boadu,
  • Manimbulu NLOOTO,
  • Rajshekhar Karpoormath
Akwasi Boadu
University of KwaZulu-Natal College of Health Sciences
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Manimbulu NLOOTO
University of KwaZulu-Natal College of Health Sciences
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Rajshekhar Karpoormath
University of KwaZulu-Natal College of Health Sciences
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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