Insilico screening to identify MAO-B inhibitor as Anti Alzheimer potential from natural compounds using ZINC database.

Abstract

Abstract Alzheimer’s disease (AD) is a neuron degenerative disorder. The MAO enzymes are potential therapeutic targets for the treatment of neurological illnesses because of their crucial role in the breakdown of neurotransmitters that results in the formation of some hazardous compounds. Because MAO inhibition reduces the oxidative stress brought on the MAO enzymes, it has a significant anti-Alzheimer impact. Consequently, the purpose of this investigation was to find out potent natural compounds that could be used as a medication to treat AD without causing any side effects. In the study of MAO-B action on Alzheimer’s disease a database of the natural compounds of ZINC15 was used for virtually screened using computational methods. In computation methods we screened ZINC15 database. This database contained lakh of molecules which were screened using different parameters such as BBB (Blood brain Barrier), Log B, Toxicity and some more. After this we were left with 4210 compounds on which using Binding energy and MPO score we selected top 5 compounds, then Molecular Dynamics simulations of the top five compounds were performed using the software. Through Molecular dynamics study we found the RMSD, RMSF, Hydrogen bonding, Hydrophobic Interaction and other parameters, this were studied. According to overall studied we found one of the top 5 compound showed best activity and can be proceed for further studies for Alzheimer’s disease and can lead for a better treatment for Alzheimer’s disease.