Bioactivity of melianone against Salmonella and in silico prediction of a membrane protein target
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ORIGINAL ARTICLE
Bioactivity of melianone against Salmonella and in silico prediction of a membrane protein target A. Veni1 · T. S. Lokeswari1 · G. N. Krishna Kumari2 · D. Gayathri3 · C. Sudandiradoss4 Received: 8 April 2020 / Accepted: 15 September 2020 © King Abdulaziz City for Science and Technology 2020
Abstract Melianone, the protolimonoid (24, 25-epoxyflindissone), was isolated from the medicinal tree species, Swietenia mahagoni (L.) JACQ (Meliaceae). The compound isolated from petroleum ether leaf extracts (5.39%) was quantified using highperformance thin-layer chromatography (HPTLC) method. In antimicrobial assays melianone inhibited Salmonella ser. Typhi with an MIC of 0.053 µM. Induced Fit Docking (IFD) of the ligand, melianone, with proteins involved in anaerobic virulence of the pathogen, revealed that it binds with FocA (a transport protein of formate ions) at its “periplasmic opening” with a glide energy of − 51.8576 kcal mol−1. Melianone altered the overall conformation of the protein (protomer A) by 0.347 Å RMSD. It induced a notable protein topology (Ω loop region) shift in the channel from an intermediate-open to a closed-state conformation and was supported by molecular dynamic simulations performed. FocA, a protein that contributes to its survival under anaerobic conditions, was further evaluated experimentally, after exposure of Salmonella ser. Typhi to melianone, resulting in the altered homeostasis of formate. Keywords Swietenia mahagoni · Triterpenoid · Melianone · Anti-salmonella MIC · Molecular docking · Formate ion channel · Molecular dynamic simulations
Introduction A member of the Meliaceae, Swietenia mahagoni (L.) Jacq. is a valuable timber tree with ethnomedical importance (Champagne et al. 1992). Several types of limonoids and Electronic supplementary material The online version of this article (https://doi.org/10.1007/s13205-020-02441-9) contains supplementary material, which is available to authorized users. * T. S. Lokeswari [email protected] 1
Department of Biotechnology, Sri Ramachandra Institute of Higher Education and Research (Deemed To Be University), Porur 600116, India
2
Former Department of Medicinal Chemistry, Sri Ramachandra Institute of Higher Education and Research (Deemed To Be University), Porur 600116, India
3
Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India
4
Department of Biotechnology, School of Bioscience and Technology, Vellore Institute of Technology (VIT) University, Vellore 632014, India
triterpenoids were isolated and structurally elucidated from S. mahagoni (Chen et al. 2007; Abdelgaleil et al. 2006; Govindachari et al. 1999; Ekimoto et al. 1991). The triterpenoid, melianone was first reported from its non-polar extracts (leaves and twigs, Basak et al. 1970) and was also found in other species belonging to Simaroubaceae, Rutaceae, and Meliaceae (Online Resource 1). A review of the functional potentials of mahogany family presented a shortcoming i
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