COMPUTATIONAL INSIGHTS INTO PROTEIN-LIGAND INTERACTIONS OF SEMI-SYNTHETIC DERIVATIVES OBTAINED FROM HERBAL PLANTS

Natural or Herbal products have long been used, especially in developed countries, to cure a wide range of illnesses. In developed countries, the most natural product-based drug development initiatives employ crude extracts in in-vitro or in-vivo tests. Isolating active principles for structural elucidation investigations is a limited effort. It is well known that the process of finding and developing a new medicine is difficult and requires a significant investment of time and money. The production of herbal pharmaceuticals has been too difficult thus far due to the complex and multi-targeted components found in herbal medicinal resources, as well as their bio-active chemical base and modes of action. These issues require thorough, methodical investigation. To pinpoint the precise target of the medication or drugs, in-silico research is conducted. which locates a medication for the specific binding site; to get a conforming outcome, animal testing can be conducted at the end of the process. Structural data is essential in the modern era of drug development and discovery. By using molecular docking or structural information of molecules, we can identify their safety, efficacy or potency