Novel ligand-based docking; molecular dynamic simulations;and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease

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, antiAChE 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 à 12.335 with a good binding energy value ofà73.313 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.

Cyanobacterial metabolites as novel drug candidates in corona viral therapies:A review

Most of the medical and nonmedical research labs,all around the world,are racing against time to produce an effective vaccine or an antiviral medicine for coronavirus disease 2019(COVID-19).Conventional medicines and novel nano-materials including chemical and herbal-based compounds are all into positive trials toward coronaviruses and other pandemic infections.Among them,natural immune boosters have attracted physicians because of their longevity and reliability for fewer side effects.This is a review article with a detailed picture of an unexplored antiviral source with maximum potency in curing viral infections.Cyanobacteriae have been known for centuries and are rich in secondary metabolites of proteins,biopeptides,and polysaccharides for prominent antiviral action against chest infections.But detailed exploratory research is required to purify,scale-up,and commercialize the pharmacologically active agents from these drug reserves.