The book discusses about the work that focuses on medicinal biochemistry with an aim to understand the molecular mechanism of insulin signaling pathways, its negative regulator protein Protein Tyrosine Phosphatase 1B (PTP1B), associated related oxidative stress, and identification of potential therapeutic targets for drug discovery by studying the PTP1B-ligand interactions through computational biology. The in-silico analysis was further validated using phytochemical in-vitro methods.The in-silico approach was applied to screen & identify a database of anti-diabetic polyphenols for its drug-likeness properties and molecular interaction with the target protein (PTP1B). The top-hit polyphenol was further subjected to simulation studies to understand the molecular interactions.To validate the in-silico results, in-vitro analyses were carried out using herbal plants extracts. The herbal extracts containing the polyphenols were used to study its effect on glucose uptake, its antioxidative property, PTP1B inhibition by individual herbal extracts, as well as to study synergistic effect of different combinations of herbal extracts on PTP1B inhibition.