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RSS FeedsMolecules, Vol. 27, Pages 753: The Chemical Property Position of Bedaquiline Construed by a Chemical Global Positioning System-Natural Product (Molecules)

 
 

24 january 2022 13:10:03

 
Molecules, Vol. 27, Pages 753: The Chemical Property Position of Bedaquiline Construed by a Chemical Global Positioning System-Natural Product (Molecules)
 


Bedaquiline is a novel adenosine triphosphate synthase inhibitor anti-tuberculosis drug. Bedaquiline belongs to the class of diarylquinolines, which are antituberculosis drugs that are quite different mechanistically from quinolines and flouroquinolines. The fact that relatively similar chemical drugs produce different mechanisms of action is still not widely understood. To enhance discrimination in favor of bedaquiline, a new approach using eight-score principal component analysis (PCA), provided by a ChemGPS-NP model, is proposed. PCA scores were calculated based on 35 + 1 different physicochemical properties and demonstrated clear differences when compared with other quinolines. The ChemGPS-NP model provided an exceptional 100 compounds nearest to bedaquiline from antituberculosis screening sets (with a cumulative Euclidian distance of 196.83), compared with the different 2Dsimilarity provided by Tanimoto methods (extended connective fingerprints and the Molecular ACCess System, showing 30% and 182% increases in cumulative Euclidian distance, respectively). Potentially similar compounds from publicly available antituberculosis compounds and Maybridge sets, based on bedaquiline’s eight-dimensional similarity and different filtrations, were identified too.


 
71 viewsCategory: Biochemistry, Chemistry, Molecular Biology
 
Molecules, Vol. 27, Pages 754: Dissection of the Multichannel Reaction O(3P) + C2H2: Differential Cross-Sections and Product Energy Distributions (Molecules)
Molecules, Vol. 27, Pages 756: Investigation of the Anticancer Effect of α-Aminophosphonates and Arylidine Derivatives of 3-Acetyl-1-aminoquinolin-2(1H)-one on the DMBA Model of Breast Cancer in Albino Rats with In Silico Prediction of Their Thymidylate Synthase Inhibitory Effect (Molecules)
 
 
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