Pryazolylpyridine and Triazolylpyridine derivative of hydroxychloroquine as Potential Therapeutic against COVID-19: Theoretical Evaluation

Ruwida M. K Omar, Adel M. Najar, Eman Bobtaina, Awad F. Elsheikh
2020 Journal of Drug Delivery and Therapeutics  
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.
more » ... 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. Keywords: Molecular similarity, COVID-19, Hydroxychloroquine (HCQ).
doi:10.22270/jddt.v10i4-s.4298 fatcat:mec6hgu4rralzgreekmu5ih2ke