ABSTRACT
Acetylcholinesterase (AChE) plays an important role in Alzheimer's disease (AD). The excessive activity of AChE causes various neuronal problems, particularly dementia and neuronal cell deaths. Generally, anti- AChE drugs induce some serious neuronal side effects in humans. Therefore, this study sought to identify alternative drug molecules from natural products with fewer side effects than those of conventional drugs for treating AD. To achieve this, we developed computational methods for predicting drug and target binding affinities using the Schrodinger suite. The target and ligand molecules were retrieved from established databases. The target enzyme has 539 amino acid residues in its sequence alignment. Ligand molecules of 20 bioactive molecules were obtained from different kinds of plants, after which we performed critical analyses such as molecular docking; molecular dynamic (MD) simulations; and absorption, distribution, metabolism, and excretion (ADME) analysis. In the docking studies, the natural compound rutin showed a superior docking score of -12.335 with a good binding energy value of -73.313 kcal/mol. Based on these findings, rutin and the target complex was used to perform MD simulations to analyze rutin stability at 30 ns. In conclusion, our study demonstrates that rutin is a superior drug candidate for AD. Therefore, we propose that this molecule is worth further investigation using in vitro studies.
ABSTRACT
Abstract Medicinal plants are treating and preventing various diseases. There is urgency in recording such data. This is first ethno botanical study in which statistical calculations about plants are done by Informant Consensus Factor method in the study area. The aim of the present study is to identify plants collected for medicinal purposes by the traditional healers of Kudavasal taluk located in Thiruvarur district of Tamil Nadu, India and to document prepare and use the traditional names of these plants. Field study was carried out for a period of one year in (tk), located in Thiruvarur district of Tamil Nadu. The ethnoveterinary information's were collected through interviews among traditional healers. The collected data were analyzed through RFC, UV, CI, FI, RI and ICF. A total of 54 species of plants distributed in 51 genera belonging to 33 families were identified as commonly used ethno medicinal plants by traditional healers in Kudavasal (tk) for the treatment of 12 ailment categories based on the animal body systems treated. Leaves are the most frequently used plant parts and most of the medicines are prepared in the form of paste, administrated orally and inhalation. The most important species according to their use value are Oryza sativa (0.977). In these studies some of the plant species are first position in relative importance Datura metel (2.00) followed by Azadirachta indica (1.80). ICF values of the present study indicate that a urological ailment is the highest use report. In this study, documenting the medicinal plants and associated indigenous knowledge can be used for conservation and sustainable use of medicinal plants in the area and for validation of these plant preparations for veterinary treatment. The study has various socioeconomic dimensions associated with the local communities.