PriMera Scientific Medicine and Public Health (ISSN: 2833-5627)

Research Article

Volume 6 Issue 2

In-Silico Docking of Fused Ring Heterocyclic Compounds on Human Bace-1 and Amyloid Precursor Protein Receptors using Pyrex Docking for Predicting Anti-Alzheimer’s Activity

Thomas Kurian*

January 24, 2025

DOI : 10.56831/PSMPH-06-194

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Abstract

Eight heterocyclic compounds with chalcone, isoquinoline, quinoline, coumarin, benzothiazole pyrazolopyridine, and a chondroitin derivative were tested in-silico using PyRX docking with auto dock vina tool; the docking of ligands was carried out on two receptors associated with Alzheimer's disease, Human BACE-1 complex with AYH011 and Alzheimer's disease amyloid precursor protein copper binding domain. The standard drugs tested for validation of the methods were donepezil and Resveratrol. The promising candidates selected for further studies were chondroitin 4,6 disulphate(,-7.3,-5,6), 4-chloro chalcone(-7.1,-6.8), 4-chloro-6-fluoro quinoline(-6.2,-5.8), 3-chloro iso coumarin (-6,1,-5.7) based on comparison to Donepezil(-8.3 ,-7.0) and Resveratrol (-6.9,-6.7).The Swiss-ADME parameters were found satisfactory. Lipinsky rule was followed (Swiss- ADME). Heterocyclic compounds have been widely used for the development of drugs for diseases like cancer and Alzheimer's. Further structural modification and clinical and animal studies are yet to be done for drug development. SAR techniques can be employed to develop better lead molecules.

Keywords: Alzheimer’s; PyRX; Fused- Heterocyclics; Docking; Validation

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