Over the centuries, cancer has been considered one of the significant health threats. It holds the position in the list of deadliest diseases over the globe. In women, breast cancer is the most common among many cancers and is the second most common cancer all over the world, while lung cancer is the first. Cyclin-dependent kinase 8 (CDK8) has been identified as a critical oncogenic driver that is found in breast cancer and associated with tumor progression. Flavonoids were virtually screened against CDK8 using molecular docking, drug-likeness, ADMET prediction, and a molecular dynamics (MD) simulation approach to determine the potential flavonoid structure against CDK8. The results indicated that ZINC000005854718 showed the highest negative binding affinity of −10.7 kcal/mol with the targeted protein and passed all the drug-likeness parameters. Performed molecular dynamics simulation showed that docked complex systems have good conformational stability over 100 ns in different temperatures (298, 300, 305, 310, and 320 K). The comparison between calculated binding free energy via MM/PB(GB)SA methods and binding affinity calculated via molecular docking suggested tight binding of ZINC000005854718 with targeted protein. The results concluded that ZINC000005854718 has drug-like properties with tight and stable binding with the targeted protein.
Tinospora cordifolia and Actinidia deliciosa are the widely used plant in Ayurvedic systems of medicine. Both plants are well known for their immunomodulatory activity. In the current study, in silico exploration was performed using advanced computational techniques such as molecular docking and molecular dynamics simulation approach. Bioactive molecules from the Tinospora cordifolia and Actinidia deliciosa were docked against the Human IL-2. Out of all the docked bioactive molecules, Pygenic acid-B (PubChem CID:146157192) showed the highest negative binding affinity.
The word or term “Nutraceutical” is a combination of two words i.e. “Nutrition” and “Pharmaceutical”. The term 'nutraceutical' was coined in 1989 by DeFelice. Basically nutraceutical is a food or part of food and it has huge historical background regarding to treatment of various disease. Nutraceuticals plays a significant role in normal physiological function, which helps to maintain human health. In recent period, all people are conscious about their daily diet as well as health. In India many people have preconception or prejudice about nutrition and health. India is a developing country. So many people of rural areas are suffering from non-communicable diseases and disorders due to lack of proper knowledge about nutrition, food and diet. The present article provides some information about “Nutraceuticals and human health. In recent years there is a growing interest in nutraceuticals has been seen in market place. This article mainly helps to provide essential knowledge of nutraceutical with its numerous uses in various ailments. This article also contains important legal requirements that are necessary for register a nutraceutical product.
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