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A one-pot synthesis of 2-amino-1,3,4-oxadiazoles has been achieved from the corresponding isothiocyanates and hydrazides in the presence of tert-butyl hydroperoxide (TBHP) and water under microwave irradiation. The thiosemicarbazides intermediate could be derived in situ which underwent an intramolecular cyclodesulfurization under microwave irradiation. Apart from being simpler and green, this method offers significant advantages, such as short reaction times, economy and no requirement for a catalyst, with easy workup procedures to afford a variety of 2-amino-1,3,4-oxadiazoles in significantly high yields (85-98 %). Spectroscopic techniques were employed to elucidate the chemical structures of the final compounds and ESI-MS technique was employed to establish the formation of thiosemicarbazide intermediate and requirement of oxygen source for the completion of reaction and the most plausible reaction mechanism.

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VEGFR-2 enzyme known for physiological functioning of the cell also involves in pathological angiogenesis and tumor progression. Recently VEGFR-2 has gained the interest of researchers all around the world as a promising target for the drug design and discovery of new anticancer agents. VEGFR2 inhibitors are a major class of anticancer agents used for clinical purposes. In silico methods like virtual screening, molecular docking, molecular dynamics, pharmacophore modeling, and other computational approaches help extensively in identifying the main molecular interactions necessary for the binding of the small molecules with the respective protein target to obtain the expected pharmacological potency. In this chapter, we discussed some representative case studies of in silico techniques used to determine molecular interactions and rational drug design of VEGFR-2 inhibitors as anticancer agents.