MOLECULAR DOCKING STUDIES OF MOA-B INHIBITORS

The present study was aimed at molecular docking studies of known inhibitors of MAO protein is to understand the binding interactions between the inhibitor and the enzyme at a molecular level. All Candidates from the database were selected as potential leads against MAO -B enzyme. The structural diversity has been observed in the compounds. The high affinity of the ligand Befloxatone is attributed to its four binding interactions at the active site of the protein. And other compounds also shows good binding energy. Thus, the obtained hits could be treated as good leads in the design of potent inhibitors of MAO- B enzyme, most commonly found to be expressed in the Parkinson's patients.

Autorentext

Rahul Singh è un ricercatore appassionato di colmare il divario tra università e industria. Il suo obiettivo principale è sfruttare gli strumenti bioinformatici per accelerare la scoperta e lo sviluppo preclinico di farmaci. I suoi interessi di ricerca comprendono la progettazione computazionale di farmaci, la modellazione e la simulazione molecolare, la modellazione farmacologica, ecc.