Neurodegenerative diseases (NDDs) are traditionally defined as disorders with selective loss of neurons and distinct involvement of functional systems defining clinical presentation. Alzheimer's Disease, being one of the most detrimental Neurodegenerative diseases, an irreversible, progressive brain disorder with changes in nerve cells resulting in their death and furthermore leading to the loss of intellectual and cognitive abilities. Despite the commercial availability of few drugs, Alzheimer's disease is the sixth leading causes of death globally and the major public health concern, owing to a constraining coercion for action against it. For the same, many drug targets were identified of which one among the most potential one's is the Microtubule-associated Tau protein that contributes to the pathological lesions of Alzheimer's disease, the Neurofibrillary Tangles or Paired Helical Filaments. Believing that preventing the formation of these pathological lesions, the Neurofibrillary Tangles, is much more a prominent strategy, in the present study, two approaches one approach plying compounds belonging to the class of Cannabinoids and the other approach employing a set of small molecules were used, with the help of Bioinformatics tools, such as Discovery Studio in designing the therapeutic molecules that can obliquely and potentially combat against these Neurofibrillary Tangles or NFTs and actuate to reduce their content in neurons, which might result in an improved communication and thereby enhancing the condition of the diseased person.