Natural products from Brazilian biodiversity identified as potential inhibitors of PknA and PknB of M. tuberculosis using molecular modeling tools

Author(s):  
Stella Schuenck Antunes ◽  
Vitor Won-Held Rabelo ◽  
Nelilma Correia Romeiro
Planta Medica ◽  
2015 ◽  
Vol 81 (16) ◽  
Author(s):  
M Valli ◽  
AC Pilon ◽  
ME Pinto ◽  
AC Dametto ◽  
BL Cunha ◽  
...  

Author(s):  
Mohammed Bule ◽  
Nafiseh Jalalimanesh ◽  
Zahra Bayrami ◽  
Maryam Baeeri ◽  
Mohammad Abdollahi

Planta Medica ◽  
2020 ◽  
Author(s):  
Marilia Valli ◽  
Letícia Cristina Vieira Atanázio ◽  
Gustavo Claro Monteiro ◽  
Roberta Ramos Coelho ◽  
Daniel Pecoraro Demarque ◽  
...  

AbstractNatural products are a valuable source of biologically active compounds and continue to play an important role in modern drug discovery due to their great structural diversity and unique biological properties. Brazilian biodiversity is one of the most extensive in the world and could be an effective source of new chemical entities for drug discovery. Mosquitoes are vectors for the transmission of dengue, Zika, chikungunya, yellow fever, and many other diseases of public health importance. These diseases have a major impact on tropical and subtropical countries, and their incidence has increased dramatically in recent decades, reaching billions of people at risk worldwide. The prevention of these diseases is mainly through vector control, which is becoming more difficult because of the emergence of resistant mosquito populations to the chemical insecticides. Strategies to provide efficient and safe vector control are needed, and secondary metabolites from plant species from the Brazilian biodiversity, especially Cerrado, that are biologically active for mosquito control are herein highlighted. Also, this is a literature revision of targets as insights to promote advances in the task of developing active compounds for vector control. In view of the expansion and occurrence of arboviruses diseases worldwide, scientific reviews on bioactive natural products are important to provide molecular models for vector control and contribute with effective measures to reduce their incidence.


2019 ◽  
Vol 4 (6) ◽  
Author(s):  
Eleni Koulouridi ◽  
Marilia Valli ◽  
Fidele Ntie-Kang ◽  
Vanderlan da Silva Bolzani

Abstract Databases play an important role in various computational techniques, including virtual screening (VS) and molecular modeling in general. These collections of molecules can contain a large amount of information, making them suitable for several drug discovery applications. For example, vendor, bioactivity data or target type can be found when searching a database. The introduction of these data resources and their characteristics is used for the design of an experiment. The description of the construction of a database can also be a good advisor for the creation of a new one. There are free available databases and commercial virtual libraries of molecules. Furthermore, a computational chemist can find databases for a general purpose or a specific subset such as natural products (NPs). In this chapter, NP database resources are presented, along with some guidelines when preparing an NP database for drug discovery purposes.


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