Chapter title |
Computer-Aided Drug Discovery from Marine Compounds: Identification of the Three-Dimensional Structural Features Responsible for Antimalarial Activity
|
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Chapter number | 4 |
Book title |
Blue Biotechnology
|
Published in |
Progress in molecular and subcellular biology, January 2017
|
DOI | 10.1007/978-3-319-51284-6_4 |
Pubmed ID | |
Book ISBNs |
978-3-31-951282-2, 978-3-31-951284-6
|
Authors |
Caterina Fattorusso, Marco Persico, Francesca Rondinelli, Nausicaa Orteca, Antonio Di Dato |
Abstract |
An integrated computational approach, based on molecular dynamics/mechanics, semi-empirical, and DFT calculations as well as dynamic docking studies, has been employed to gain insight into the mechanism of action of new antimalarial agents characterized by the scaffold of the marine compounds plakortin and aplidinone. The results of this approach show that these molecules, after interaction with Fe(II), likely coming from the heme molecule, give rise to the formation of radical species, that should represent the toxic intermediates responsible for subsequent reactions leading to plasmodium death. The three-dimensional structural requirements necessary for the activity of these new classes of antimalarial agents have been identified and discussed throughout the chapter. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 9 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 3 | 33% |
Student > Bachelor | 2 | 22% |
Student > Ph. D. Student | 1 | 11% |
Student > Master | 1 | 11% |
Student > Doctoral Student | 1 | 11% |
Other | 0 | 0% |
Unknown | 1 | 11% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 2 | 22% |
Biochemistry, Genetics and Molecular Biology | 2 | 22% |
Pharmacology, Toxicology and Pharmaceutical Science | 1 | 11% |
Agricultural and Biological Sciences | 1 | 11% |
Engineering | 1 | 11% |
Other | 0 | 0% |
Unknown | 2 | 22% |