Qsar and docking studies on phytocompounds as lead molecule against alzheimer’s disease

Alzheimer’s disease (AD) is a progressive neurological disease of the brain. It’s is the most common form of dementia which demolishes the vital brain cells causing trouble with memory, thinking and behaviour, brutal enough to affect work. Recognized factors in Alzheimer’s disease include acetylcholine deficiency, free radicals, and inflammation of the brain tissue. Many of the current drugs used to treat the disease like Donepezil have unpleasant side effects and doctors are keen to find alternatives. There is no cure for Alzheimer’s disease, but drugs designed to slow disease progression are available. Herbal medicines are being used by 80% of the world population in developing countries for primary health care. Some herbs may help to improve brain function, but scientific evidence to prove that they can treat Alzheimer’s disease, is limited. A list of medicinal plants curing AD were collected from literature and its phytoconstituents were tabulated. The chemical structures of the phytoconstituents (ligands) were drawn in Chemsketch and converted into mol format. The target molecule was found from literature and downloaded in PDB format. Phytoconstituents and few commercially available drugs for AD were docked against Alzheimer’s disease target. The phytoconstituent present in plants were found to have better results than the commercially available drugs with a highest docking score of -6.845 for the phytoconstituent Bacoside A and B of Bacoppa monneira. The descriptor properties were found out using Qikprep and QSAR model was built with a SD (Standard Deviation) of 1.08 was obtained.