Insilico binding studies of anti-MRSA compounds on Pencillin Binding Protein 2a was written by Alluraiah, G.;Sreenu Babu, A.;Hari babu, D.. And the article was included in Research Journal of Life Sciences, Bioinformatics, Pharmaceutical and Chemical Sciences in 2019.COA of Formula: C14H25NO The following contents are mentioned in the article:
The study evaluates a few selected plant derived products including Sesamin, Pellitorine, Guineesine, Brachystamide B and Pipataline from piper longum for their binding with and inhibitory capacity on Penicillin Binding Protein 2a of Methicillin Resistant Staphylococcus aureus (MRSA) using computational methods. The crystal structure of Penicillin Binding Protein 2a was taken from the Protein Data Bank (PDB_ID:1VQQ). Possible binding sites of Penicillin Binding Protein 2a were searched with CASTP server. Mol. docking was performed using the Gold (Genetic Optimization of Ligand Docking) software which is based on genetic algorithm (GA), to study the binding orientation of compounds into the Penicillin Binding Protein 2a structure. The efficiency and drug-likeness of various plant compounds were identified by using pre-ADMET software. In this study, all docked compounds were found to have some interaction between an oxygen atom of the Compounds and Penicillin Binding Protein 2a. In the binding pocket, common H-bonding interactions were formed between all docked compounds and ASP-65, CYS-66, CYS-88. The docking results agreed well with the observed in vitro data, which showed that the Penicillin Binding Protein 2a inhibitory activity of pepataline was higher than those of other compounds This study involved multiple reactions and reactants, such as (2E,4E)-N-Isobutyldeca-2,4-dienamide (cas: 18836-52-7COA of Formula: C14H25NO).
(2E,4E)-N-Isobutyldeca-2,4-dienamide (cas: 18836-52-7) belongs to amides. Amides can be viewed as a derivative of a carboxylic acid RC(=O)OH with the hydroxyl group –OH replaced by an amine group −NR′R″; or, equivalently, an acyl (alkanoyl) group RC(=O)− joined to an amine group. In simple aromatic amides, fragmentation occurs on both sides of the carbonyl group. If a hydrogen is available in N-substituted aromatic amides, it tends to migrate and form an aromatic amine and the loss of a ketene.COA of Formula: C14H25NO
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics