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Biological properties
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General Information
NuBBE
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Inchi
Inchikey
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Chemical Information
Molecular Mass
Monoisotopic Mass
cLogP
TPSA
Lipinski Violations
H-bond acceptors
H-bond donors
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1H
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NuBBE database (NuBBEDB) was conceived by Prof. Vanderlan S. Bolzani and Prof. Adriano D. Andricopulo, and developed by Marilia Valli (NuBBE, Unesp), Ricardo N. Santos (LQMC, USP), and Leandro D. Figueira (Unesp), as the result of a successful collaboration between the research groups "Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products" (NuBBE) of the " São Paulo State University (Unesp)" and "Laboratory of computational and Medicinal Chemistry" (LQMC) of the "University of São Paulo (USP)". The 640 compounds that originated NuBBEDB were the work of NuBBE researchers: Alberto Cavalheiro, Angela Regina Araujo, Dulce Helena Siqueira Silva, Ian Castro-Gamboa, Marcia Nasser, Maysa Furlan, and Vanderlan da Silva Bolzani.

The current NuBBEDB team, involved in the Phase 3 project in curating more than 50,000 compound data, includes Dr. Marilia Valli (LQMC, IFSC-USP), Dr. Alan Pilon (FCFRP-USP), Henrique Teles (LQMC, IFSC-USP), Letícia Atanázio (NuBBE, IQ-Unesp), Andrés Torres Peña (NuBBE, IQ-Unesp) and Carlos Jordão (STI-Unesp).

NuBBEDB is an attractive source of information for the scientific community of natural products and medicinal chemistry. It is an useful tool for studies on naturally occurring bioactive compounds, molecular and physicochemical properties, database generation, virtual screening, dereplication, metabolomics, and for the design and synthesis of bioactive compounds. NuBBE database contains a variety of natural products isolated from Braziian Biodiversity and provides information on Chemical (metabolic class, chemical structure, physicochemical properties, common and IUPAC name and molecular mass), biological (species, geographic location, biological activities), pharmacological and spectroscopic data (molar mass and nuclear magnetic resonance). This is also an effort to make natural products accessible for virtual screening in the academic community, with the 3D structure format compatible with the most widely used docking programs.

We thank Molinspiration for providing the WebME tool and ACD/Labs for NMR prediction data.

Veja Também See Also

To cite NuBBEDB, please reference:

Valli, M.; dos Santos, R.N.; Figueira, L.D.; Nakajima, C.H.; Andricopulo, A.D.; Bolzani, V.S. Development of a Natural Products Database from the Biodiversity of Brazil. Journal of Natural Products, 76(3), 439-444, 2013.

Pilon, A. C.; Valli, M.; Dametto, A. C.; Pinto, M. E. F.; Freire, R. T.; Castro-Gamboa, I.; Andricopulo, A. D.; Bolzani, V. S. NuBBEDB: an updated database to uncover chemical and biological information from Brazilian biodiversity. Scientific Reports, 7, 7215, 2017.


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