Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria was written by Mansbach, Rachael A.;Leus, Inga V.;Mehla, Jitender;Lopez, Cesar A.;Walker, John K.;Rybenkov, Valentin V.;Hengartner, Nicolas W.;Zgurskaya, Helen I.;Gnanakaran, S.. And the article was included in Journal of Chemical Information and Modeling in 2020.COA of Formula: C37H74NO8P The following contents are mentioned in the article:
Drug discovery faces a crisis. The industry has used up the “obvious” space in which to find novel drugs for biomedical applications, and productivity is declining. One strategy to combat this is rational approaches to expand the search space without relying on chem. intuition, to avoid rediscovery of similar spaces. In this work, we present proof of concept of an approach to rationally identify a “chem. vocabulary” related to a specific drug activity of interest without employing known rules. We focus on the pressing concern of multidrug resistance in Pseudomonas aeruginosa by searching for submols. that promote compound entry into this bacterium. By synergizing theory, computation, and experiment, we validate our approach, explain the mol. mechanism behind identified fragments promoting compound entry, and select candidate compounds from an external library that display good permeation ability. This study involved multiple reactions and reactants, such as (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate (cas: 923-61-5COA of Formula: C37H74NO8P).
(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitate (cas: 923-61-5) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.COA of Formula: C37H74NO8P
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts