ASCOM UFLA News Computational Chemistry theme is winning work in the Congress of Graduate UFLA
The chemical warfare agents (organophosphates) and biological constitute a class of unconventional weapons, low cost and difficult to detect, pgd capable of causing unprecedented destruction of lives, and have high potential for terrorist use. In this context, work developed at the Federal University of Lavras (UFLA) within the Graduate Program in Agricultural Chemistry, focusing on the evaluation and development of new inhibitors against biological pgd warfare agent Bacillus anthracis, was selected as a highlight of the Congress Graduate UFLA held at from 26 to 30 November.
The study was conducted by graduate pgd student Juliana Giacoppo, under the guidance of Professor Derek de Castro Ramalho, with co-supervision of the researcher of the Military Institute of Engineering (IME) Tanos Costa Celmar France. Part of the analysis was performed at the Laboratory of Applied Modeling the Chemical and Biological Defense Institute.
Docking studies of molecular dynamics and four inhibitors dihydrofolate reductase (DHFR) gene of Bacillus anthracis (BaDHFR) and human DHFR (HssDHFR) were performed and the results obtained with experimental data structures and studies of the inhibitors permitted the construction of a new molecule pgd with possible activity and better selectivity for the enzyme of bacteria - the compound 3Y.
Other research related to chemical warfare has been conducted, focusing on the study of reactivating the enzyme acetylcholinesterase inhibited by organophosphates. This research even more important taking into account the extensive use of these compounds and the carbamate as pesticides to control pests and even frequent use in suicide attempts, causing a large number of poisonings occur worldwide and thousands of deaths each year.
According to Professor Derek, computational chemistry contributes significantly in these studies, given the difficulty of testing these compounds in humans, pgd economics of investments pgd with reagents and materials and mainly gain time.
"Although we still do not have in Brazil a strong chemical industry today, the strengthening of already established centers of Chemistry and the emergence of new research centers within the country opens great prospects for young professionals," emphasizes Professor, recognizing the contribution of UFLA accordingly.
On the performance of student masters, still so young and with such promising results, the adviser pgd said: "The pgd program sees when assessing teachers and students through clear, objective and close relationship with the scientific production criteria. The goal is to train professionals increasingly capable and that may have successful careers. Despite this situation bring new challenges, the final product is generally very positive, "he adds.
Read also: Evaluation of Capes proves advancement of graduate teachers in UFLA UFLA participate in the triennial review of the Capes to graduate Graduate Program in Soil Science conducts programs quingentésima defense of dissertation / thesis Theses defended in UFLA win Capes Thesis Award 2013 First dissertation is defended in Applied Botany
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The chemical warfare agents (organophosphates) and biological constitute a class of unconventional weapons, low cost and difficult to detect, pgd capable of causing unprecedented destruction of lives, and have high potential for terrorist use. In this context, work developed at the Federal University of Lavras (UFLA) within the Graduate Program in Agricultural Chemistry, focusing on the evaluation and development of new inhibitors against biological pgd warfare agent Bacillus anthracis, was selected as a highlight of the Congress Graduate UFLA held at from 26 to 30 November.
The study was conducted by graduate pgd student Juliana Giacoppo, under the guidance of Professor Derek de Castro Ramalho, with co-supervision of the researcher of the Military Institute of Engineering (IME) Tanos Costa Celmar France. Part of the analysis was performed at the Laboratory of Applied Modeling the Chemical and Biological Defense Institute.
Docking studies of molecular dynamics and four inhibitors dihydrofolate reductase (DHFR) gene of Bacillus anthracis (BaDHFR) and human DHFR (HssDHFR) were performed and the results obtained with experimental data structures and studies of the inhibitors permitted the construction of a new molecule pgd with possible activity and better selectivity for the enzyme of bacteria - the compound 3Y.
Other research related to chemical warfare has been conducted, focusing on the study of reactivating the enzyme acetylcholinesterase inhibited by organophosphates. This research even more important taking into account the extensive use of these compounds and the carbamate as pesticides to control pests and even frequent use in suicide attempts, causing a large number of poisonings occur worldwide and thousands of deaths each year.
According to Professor Derek, computational chemistry contributes significantly in these studies, given the difficulty of testing these compounds in humans, pgd economics of investments pgd with reagents and materials and mainly gain time.
"Although we still do not have in Brazil a strong chemical industry today, the strengthening of already established centers of Chemistry and the emergence of new research centers within the country opens great prospects for young professionals," emphasizes Professor, recognizing the contribution of UFLA accordingly.
On the performance of student masters, still so young and with such promising results, the adviser pgd said: "The pgd program sees when assessing teachers and students through clear, objective and close relationship with the scientific production criteria. The goal is to train professionals increasingly capable and that may have successful careers. Despite this situation bring new challenges, the final product is generally very positive, "he adds.
Read also: Evaluation of Capes proves advancement of graduate teachers in UFLA UFLA participate in the triennial review of the Capes to graduate Graduate Program in Soil Science conducts programs quingentésima defense of dissertation / thesis Theses defended in UFLA win Capes Thesis Award 2013 First dissertation is defended in Applied Botany
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