Coumarin and fatty alcohol from root bark of strychnos innocua (delile): isolation, characterization and in silico molecular docking studies

• Published in: Bulletin of the National Research Centre Vol. 46; no. 1; pp. 1 - 12
• Main Authors: Uttu, Ahmed Jibrin, Sallau, Muhammad Sani, Iyun, Ogunkemi Risikat Agbeke, Ibrahim, Hamisu
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 18.06.2022; Springer Nature B.V; SpringerOpen
• Subjects: 2,13-octadecadien-1-ol; Acetic acid; Bark; Basic and Material Sciences; Binding sites; Ciprofloxacin; Coumarin; Docking; Ethyl acetate; Humanities and Social Sciences; Isolation; Mass spectrometry; Mass spectroscopy; Molecular docking; multidisciplinary; NMR; Nuclear magnetic resonance; Plant extracts; Plant roots; Pseudomonas aeruginosa; Pyruvate carboxylase; Pyruvic acid; Science; Science (multidisciplinary); Staphylococcus aureus; Strychnos innocua; Umbelliferone; Virulence; Virulence factors; Umbelliferone; Isolation; Docking; 2,13-octadecadien-1-ol
• ISSN: 2522-8307; 2522-8307
• DOI: 10.1186/s42269-022-00862-5

Background Coumarin and fatty alcohol are abundant in nature, particularly in plants, and have been reported to have therapeutic uses. Strychnos innocua ( Loganiaceae family) is commonly utilized for medicinal purposes in several African countries. Ethyl acetate extract of the plant (root bark) was subjected to chromatography separation, leading to the isolation of Umbelliferone ( 1 ) and 2,13-octadecadien-1-ol ( 2 ). Results Their structures were verified using mass spectrometry (MS) and nuclear magnetic resonance (NMR) and then compared with published data. This is the first time these compounds ( 1 and 2 ) have been isolated from S. innocua root bark. In the molecular docking analysis, the binding scores of the compounds ( 1 and 2 ) with the binding sites of Staphylococcus aureus pyruvate carboxylase (PDB: 3HO8) and Pseudomonas aeruginosa virulence factor regulator (PDB: 2OZ6) were − 5.6 and − 4.7 kcal/mol, and − 6.9 and − 5.7 kcal/mol, respectively. These were compared with ciprofloxacin (standard drug), which had docking scores of -6.6 and -8.7 kcal/mol, respectively. Conclusions In conclusion, this study established the rich presence of Umbelliferone and 2,13-octadecadien-1-ol in the plant root bark, and their docking studies revealed moderate binding potential with the binding sites of S . aureus and P . aeruginosa . Graphical Abstract