Methimazole and propylthiouracil design as a drug for anti-graves' disease: Structural studies, Hirshfeld surface analysis, DFT calculations, molecular docking …
Methimazole (MMI) and propylthiouracil (PTU), two commonly used anti-Graves' disease
drugs, were studied using density functional theory (DFT) with the B3LYP approach and 6–
311G (d, p) as the basis set. Molecular electrostatic potential (MEP), Hirshfeld investigations,
and interactions energy analysis (IEA) were used to study the surface of the compounds to
identify the various reactive surfaces which are essential for determining a variety of
biological activities. Using an in-silico designing technique, fifteen new compounds with …
drugs, were studied using density functional theory (DFT) with the B3LYP approach and 6–
311G (d, p) as the basis set. Molecular electrostatic potential (MEP), Hirshfeld investigations,
and interactions energy analysis (IEA) were used to study the surface of the compounds to
identify the various reactive surfaces which are essential for determining a variety of
biological activities. Using an in-silico designing technique, fifteen new compounds with …
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