干旱区生态环境知识资源中心(Arid): In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB)

Arid

DOI	10.1016/j.compbiolchem.2019.01.009
	In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB)
	da Paixao, Vinicius Guimaraes; da Rocha Pita, Samuel Silva
通讯作者	da Rocha Pita, Samuel Silva
来源期刊	COMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN	1476-9271
EISSN	1476-928X
出版年	2019
卷号	79 页码:36-47
英文摘要	Trypanosoma cruzi Trypanothione Reductase (TcTR) is one of the therapeutic targets studied in the development of new drugs against Chagas' disease. Due to its biodiversity, Brazil has several compounds of natural origin that were not yet properly explored in drug discovery. Therefore, we employed the Virtual Screening against TcTR aiming to discover new inhibitors from the Natural Products Database of the Bahia Semi-Arid region (NatProDB). This database has a wide chemical diversity favoring the discovery of new chemical entities. Subsequently, we analyzed the best docking conformations using self-organizing maps (AuPosSOM) aiming to verify their interaction sites at TcTR. Finally, the Pred-hERG, the Aggregator Advisor, the FAF-DRUGS and the pkCSM results allowed us to evaluate, respectively, the cardiotoxicity, aggregation capacity, presence of false positives (PAINS) and its toxicity. Thus, we selected three molecules that could be tested in in vitro assays in the hope that the computational results reported here would favor the development of new anti-chagasic drugs.
英文关键词	Chagas' disease Trypanothione reductase Enzyme inhibitors Virtual screening NatProdDB AuPosSOM Pred-Herg Aggregator advisor PAINS pKCSM
类型	Article
语种	英语
国家	Brazil
收录类别	SCI-E
WOS记录号	WOS:000463124100005
WOS关键词	VIRTUAL SCREENING APPROACH ; LEISHMANIA-DONOVANI ; SENSITIVITY ; EXPRESSION ; DISCOVERY ; DRUGS ; GENE ; SITE
WOS类目	Biology ; Computer Science, Interdisciplinary Applications
WOS研究方向	Life Sciences & Biomedicine - Other Topics ; Computer Science
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/214960
作者单位	Univ Fed Bahia, Fac Farm, Lab Bioinformat Modelagem Mol LaBiMM, Av Barao Jeremoabo 147, BR-40170115 Salvador, BA, Brazil
推荐引用方式 GB/T 7714	da Paixao, Vinicius Guimaraes,da Rocha Pita, Samuel Silva. In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB)[J],2019,79:36-47.
APA	da Paixao, Vinicius Guimaraes,&da Rocha Pita, Samuel Silva.(2019).In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB).COMPUTATIONAL BIOLOGY AND CHEMISTRY,79,36-47.
MLA	da Paixao, Vinicius Guimaraes,et al."In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB)".COMPUTATIONAL BIOLOGY AND CHEMISTRY 79(2019):36-47.