Abstract:
In attempt to improve the biological activity of the well-known drug hydroxychloroquine (HQC), eight derivatives (HQ1-4Py – HQ8-4Py) based
on the core of HQC were design and their electronic properties including frontier molecular orbitals, total energy and structural parameters
were estimated at semi-empirical PM3 levels. Pharmacological parameters such as physicochemical, pharmacokinetics, drug-likeness and
medicinal chemistry friendliness have been evaluated to estimate the drugs similarity. Introducing these moieties affect both electronic and
drug likeness properties, HQ5-Py shows promised properties such large Eg and good clogP, The obtained results show that the suggested
derivates may represent a potential drug candidate for COVID-19.
