Methylcytisine Alcaloid Potentially Active Against Dengue Virus: A Molecular Docking Study and Electronic Structural Characterization

Lucio, Francisco Nithael Melo; Silva, José Elieudo da; Marinho, Emanuelle Machado; Mendes, Francisco Rogênio da Silva; Marinho, Márcia Machado; Marinho, Emmanuel Silva

doi:10.5281/zenodo.3633270

Cited by 2 publications

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“…Another important motivation for this effort is the desired biological activity that QAs have demonstrated in multiple studies [ 35 ]. Many QAs show beneficial and desired qualities such as antioxidant, antimicrobial, anti-carcinogenic, and anti-inflammatory activities [ 23 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 ]. However, several individual alkaloids, especially sparteine, anagyrine, and cysteine, have undesired or even toxic activity, thus their concentrations in edible lupins must be strongly regulated [ 4 , 47 ].…”

Section: Discussionmentioning

confidence: 99%

New Analytical Approach to Quinolizidine Alkaloids and Their Assumed Biosynthesis Pathways in Lupin Seeds

Namdar,

Mulder,

Ben-Simchon

et al. 2024

Toxins

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Alkaloids play an essential role in protecting plants against herbivores. Humans can also benefit from the pharmacological effects of these compounds. Plants produce an immense variety of structurally different alkaloids, including quinolizidine alkaloids, a group of bi-, tri-, and tetracyclic compounds produced by Lupinus species. Various lupin species produce different alkaloid profiles. To study the composition of quinolizidine alkaloids in lupin seeds, we collected 31 populations of two wild species native to Israel, L. pilosus and L. palaestinus, and analyzed their quinolizidine alkaloid contents. Our goal was to study the alkaloid profiles of these two wild species to better understand the challenges and prospective uses of wild lupins. We compared their profiles with those of other commercial and wild lupin species. To this end, a straightforward method for extracting alkaloids from seeds and determining the quinolizidine alkaloid profile by LC–MS/MS was developed and validated in-house. For the quantification of quinolizidine alkaloids, 15 analytical reference standards were used. We used GC–MS to verify and cross-reference the identity of certain alkaloids for which no analytical standards were available. The results enabled further exploration of quinolizidine alkaloid biosynthesis. We reviewed and re-analyzed the suggested quinolizidine alkaloid biosynthesis pathway, including the relationship between the amino acid precursor l-lysine and the different quinolizidine alkaloids occurring in seeds of lupin species. Revealing alkaloid compositions and highlighting some aspects of their formation pathway are important steps in evaluating the use of wild lupins as a novel legume crop.

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Section: Discussionmentioning

confidence: 99%

New Analytical Approach to Quinolizidine Alkaloids and Their Assumed Biosynthesis Pathways in Lupin Seeds

Namdar,

Mulder,

Ben-Simchon

et al. 2024

Toxins

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“…Severe acute respiratory syndrome coronavirus 2 and expression system Escherichia coli BL21(DE3), Escherichia coli BL21. In the protein preparation process, all residues were removed and polar hydrogens were added 21,22 producing favorable protonation states for molecular docking 23 .…”

Section: Enzyme Collection and Preparationmentioning

confidence: 99%

Study of the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2

et al. 2022

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Objetivo: avaliar as interações de di-e tri-terpenos de Stillingia loranthacea com a enzima NSP16-NSP10 de SARS-CoV-2, importante para a replicação viral. Métodos: A técnica de docking molecular foi utilizada para avaliar essa interação. Resultados: A análise mostrou que os compostos avaliados obtiveram valores de RMSD de 0,888 a 1,944 Å e energia livre de -6,1 a -9,4 kcal/mol, observando-se ligações de hidrogênio, pontes salinas e pi-enxofre, pi-alquil, e interações hidrofóbicas. Conclusão: Assim, os resultados obtidos mostram o potencial dos compostos analisados frente ao alvo selecionado. Como as simulações computacionais são apenas um passo inicial nos projetos de desenvolvimento de medicamentos antivirais, este estudo fornece dados importantes para pesquisas futuras.Palavras-chave: Silibinina; Infecção fúngica; Candida spp; Ancoragem Molecular; Proteínas de Adesão. ResumoObjective: This study aimed to evaluate the interactions of di-and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2, important for viral replication. Methods: The molecular docking technique was used to evaluate this interaction. Results: The analysis showed that the evaluated compounds obtained RMSD values of 0.888 to 1.944 Å and free energy of -6.1 to -9.4 kcal/mol, with the observation of hydrogen bonds, salt bridges, and pi-sulfur, pi-alkyl, and hydrophobic interactions. Conclusion: Thus, the results obtained show the potential of the compounds analyzed against the selected target. Since computer simulations are only an initial step in projects for the development of antiviral drugs, this study provides important data for future research.

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Methylcytisine Alcaloid Potentially Active Against Dengue Virus: A Molecular Docking Study and Electronic Structural Characterization

Cited by 2 publications

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New Analytical Approach to Quinolizidine Alkaloids and Their Assumed Biosynthesis Pathways in Lupin Seeds

New Analytical Approach to Quinolizidine Alkaloids and Their Assumed Biosynthesis Pathways in Lupin Seeds

Study of the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2

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