Kushwaha, Pragya published the artcileIdentification of new BACE1 inhibitors for treating Alzheimer’s disease, Synthetic Route of 56317-21-6, the publication is Journal of Molecular Modeling (2021), 27(2), 58, database is CAplus and MEDLINE.
Alzheimers disease (AD) is a type of brain disorder, wherein a person experiences gradual memory loss, state of confusion, hallucination, agitation, and personality change. AD is marked by the presence of extracellular amyloid plaques and intracellular neurofibrillary tangles (NFTs) and synaptic losses. Increased cases of AD in recent times created a dire need to discover or identify chem. compounds that can cease the development of AD. This study focuses on finding potential drug mol.(s) active against β-secretase, also known as β-site amyloid precursor protein cleaving enzyme 1 (BACE1). Clustering anal. followed by phylogenetic studies on microarray datasets retrieved from GEO browser showed that BACE1 gene has genetic relatedness with the RCAN1 gene. A ligand library comprising 60 natural compounds retrieved from literature and 25 synthetic compounds collected from DrugBank were screened. Further, 350 analogs of potential parent compounds were added to the library for the docking purposes. Mol. docking studies identified 11-oxotigogenin as the best ligand mol. The compound showed the binding affinity of – 11.1 Kcal/mol and forms three hydrogen bonds with Trp124, Ile174, and Arg176. The protein-ligand complex was subjected to 25 ns mol. dynamics simulation and the potential energy of the complex was found to be – 1.24579e+06 Kcal/mol. In this study, 11-oxotigogenin has shown promising results against BACE1, which is a leading cause of AD, hence warrants for in vitro and in vivo validation of the same. In addition, in silico identification of 11-oxotigogenin as a potential anti-AD compound paves the way for designing of chem. scaffolds to discover more potent BACE1 inhibitors.
Journal of Molecular Modeling published new progress about 56317-21-6. 56317-21-6 belongs to benzofurans, auxiliary class Metabolic Enzyme,PDE,Natural product, name is 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, and the molecular formula is C14H10O4, Synthetic Route of 56317-21-6.
Referemce:
https://en.wikipedia.org/wiki/Benzofuran,
Benzofuran | C8H6O – PubChem