Virtually Designed Triclosan-Based Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis and of Plasmodium falciparum

2015 ◽  
Vol 34 (5) ◽  
pp. 292-307 ◽  
Author(s):  
Luc C. Owono Owono ◽  
Fidele Ntie-Kang ◽  
Melalie Keita ◽  
Eugene Megnassan ◽  
Vladimir Frecer ◽  
...  
Keyword(s):  
Plasmodium Falciparum ◽  
Mycobacterium Tuberculosis ◽  
Acyl Carrier Protein ◽  
Carrier Protein

scholarly journals IN-SILICO SCREENING AGAINST ANTIMALARIAL TARGET PLASMODIUM FALCIPARUM ENOYL-ACYL CARRIER PROTEIN REDUCTASE

2017 ◽  
Vol 10 (17) ◽  
pp. 127
Author(s):  
Berwi Fazri Pamudi ◽  
Azizahwati Azizahwati ◽  
Arry Yanuar
Keyword(s):  
Plasmodium Falciparum ◽  
Virtual Screening ◽  
In Silico ◽  
Acyl Carrier Protein ◽  
Parasitic Infection ◽  
Antimalarial Drugs ◽  
Chemotherapeutic Agents ◽  
Effective Vaccine ◽  
Carrier Protein ◽  
In Silico Screening

  Objective: Malaria is a parasitic infection that causes worldwide health problems. The absence of an effective vaccine and Plasmodium strains that are resistant to antimalarial drugs emphasize the importance of developing new chemotherapeutic agents. The use of computers for in-silico screening, or virtual screening, is currently being developed as a method for discovering antimalarial drugs. One of the enzymes that can support the development of the malaria parasite is the Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR). Inhibition of these enzymes leads to Type II lipid biosynthesis inhibition on the parasite.Methods: This research investigates the use of virtual screening to find PfENR inhibitor candidates. A molecular docking method using GOLD software and the medicinal plants in Indonesia database will be used. This target has been optimized by the removal of residues and the addition of charge. Ligand is expected to be an inhibitor of PfENR.Results: In-silico screening, or virtual screening, found that the top five compounds with the highest GOLD score at trial are kaempferol 3-rhamnosyl- (1-3)-rhamnosyl-(1-6)-glucoside; cyanidin 3,5-di-(6-malonylglucoside); 8-hydroxyapigenin 8-(2’’, 4’’-disulfato glucuronide); epigallocatechin 3,5,-di- O-gallat; quercetin 3,4’-dimethyl ether 7-alpha-L-arabinofuranosyl-(1-6)-glucoside. They had GOLD scores of 94.73, 95.90, 86.46, 85.39, and 84.40, respectively.Conclusions: There are two candidate inhibitor compounds from tea (Camellia sinensis), which have potential for development as an antimalarial drug, which are kaempferol 3-rhamnosyl-(1-3)-rhamnosyl-(1-6)-glucoside and epigallocatechin 3,5,-di-O-gallate, with a GOLD score of 94.73 and 85.39, respectively.

Piperazine derivatives: Synthesis, inhibition of the Mycobacterium tuberculosis enoyl-acyl carrier protein reductase and SAR studies

2015 ◽  
Vol 90 ◽  
pp. 436-447 ◽  
Author(s):  
Mariane Rotta ◽  
Kenia Pissinate ◽  
Anne Drumond Villela ◽  
Davi Fernando Back ◽  
Luis Fernando Saraiva Macedo Timmers ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Acyl Carrier Protein ◽  
Carrier Protein ◽  
Synthesis Inhibition ◽  
Piperazine Derivatives ◽  
Sar Studies

Structure–Function Analysis of the Acyl Carrier Protein Synthase (AcpS) from Mycobacterium tuberculosis

2009 ◽  
Vol 393 (4) ◽  
pp. 937-950 ◽  
Author(s):  
Orly Dym ◽  
Shira Albeck ◽  
Yoav Peleg ◽  
Alon Schwarz ◽  
Zippora Shakked ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Structure Function ◽  
Acyl Carrier Protein ◽  
Function Analysis ◽  
Carrier Protein

Design, synthesis and evaluation of diphenyl ether analogues as antitubercular agents

RSC Advances ◽  
2016 ◽  
Vol 6 (112) ◽  
pp. 110571-110582 ◽  
Author(s):  
Bharathkumar Inturi ◽  
Gurubasavaraj V. Pujar ◽  
Madhusudhan N. Purohit ◽  
Viswanathan B. Iyer ◽  
Sowmya G. S. ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Drug Design ◽  
Acyl Carrier Protein ◽  
Diphenyl Ether ◽  
Design Approach ◽  
Carrier Protein ◽  
Antitubercular Agents ◽  
Structure Based Drug Design ◽  
Design Synthesis ◽  
Diphenyl Ethers

We herein report the investigation of new diphenyl ethers asMycobacterium tuberculosisenoyl-acyl carrier protein reductase (InhA) inhibitors by structure-based drug design approach.

scholarly journals X-Ray Crystal Structure of Mycobacterium tuberculosis β-Ketoacyl Acyl Carrier Protein Synthase II (mtKasB)

2007 ◽  
Vol 366 (2) ◽  
pp. 469-480 ◽  
Author(s):  
Sudharsan Sridharan ◽  
Lei Wang ◽  
Alistair K. Brown ◽  
Lynn G. Dover ◽  
Laurent Kremer ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mycobacterium Tuberculosis ◽  
Acyl Carrier Protein ◽  
Carrier Protein ◽  
X Ray

Structural basis for the functional and inhibitory mechanisms of β-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum

2011 ◽  
Vol 176 (2) ◽  
pp. 238-249 ◽  
Author(s):  
Koustav Maity ◽  
Bharat Somireddy Venkata ◽  
Neha Kapoor ◽  
Namita Surolia ◽  
Avadhesha Surolia ◽  
...  
Keyword(s):  
Plasmodium Falciparum ◽  
Acyl Carrier Protein ◽  
Structural Basis ◽  
Carrier Protein ◽  
Inhibitory Mechanisms
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