Article

Antimalarial evaluation and docking studies of hybrid phenylthiazolyl-1,3,5-triazine derivatives: a novel and potential antifolate lead for Pf-DHFR-TS inhibition.

Faculty of Pharmacy, Uttarakhand Technical University, Dehradun, Uttarakhand 248007, India.
Experimental Parasitology (impact factor: 2.12). 03/2012; 130(3):292-9. DOI:10.1016/j.exppara.2011.12.014 pp.292-9
Source: PubMed

ABSTRACT Present communication deals with the docking study of hybrid phenyl thiazolyl-1,3,5-triazine analogues (1a-36d) on three selected different binding site viz., α, β and γ of wild type Pf-DFHR-TS. In admiration of excellent H-bond scoring, with regard to cycloguanil and to a large extent similar scoring with WR99210, compound 4a, 12b, 21c, 23c, 28d, 29d, 34d, and 35d were selected for in vitro antimalarial activity against 3D7 strain of Plasmodium falciparum. Findings from the study disclose that a significant correlation was exist between in vitro results and in silico prediction (r(2)=0.543). Furthermore, investigation of structure-activity relationships elucidate crucial structural requirement for site specific binding of ligands.

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Keywords

admiration
 
compound 4a
 
docking study
 
hybrid phenyl thiazolyl-1,3,5-triazine analogues
 
large extent similar
 
Plasmodium falciparum
 
Present communication deals
 
significant correlation
 
silico prediction
 
structure-activity relationships elucidate crucial structural requirement
 
vitro antimalarial activity