3-Methyl-1-(3-Methylfuran-2-Yl) But-2-En-1-One, A Potential Volatile Secondary Metabolite Promising To Treat The Cancer In Insilico Studies

Abstract

Cancer is a large group of disease communities in the world. Due to several mutagenic and genetic disorders, it has spread widely. There are several types of cancers, in which most of which are undetectable till the final stage or the previous stage of the final stage. Even if we can find earlier, there is a limit of drugs which has low toxicity. Due to this cause, the rate of deaths has increased. So, it is necessary to identify less toxic, highly efficient drugs to treat cancer. So, a natural volatile compound which is a secondary metabolite of the plant had been identified and the activity was predicted with the pretrained neural networks and the toxicity of the compound was predicted. With the use of cheminformatics tools, similar structured drugs were predicted with the help of drug fingerprints. The activity and toxicity of those similar compounds were also predicted. The compound having the less toxic and highly efficient drugs were selected and their targets were identified. After the identification of the targets, the compounds were docked with their respective targets to elucidate the binding affinity of the drug. It also supports the scrutinizing of the compounds which produce the required activity from millions of compounds. This insilico study helps in understanding the activity of the natural compound and is also expected to show the same activities in invitro and invivo studies.