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

  • Ruwida M. K Omar Department of Pharmaceutical chemistry, Benghazi University, Libya
  • Adel M. Najar Department of Chemistry, Benghazi University, Libya
  • Eman Bobtaina Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya
  • Awad F. Elsheikh Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya

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.


Keywords: Molecular similarity, COVID-19, Hydroxychloroquine (HCQ).  

Keywords: Molecular similarity, COVID-19, Hydroxychloroquine (HCQ)., Molecular similarity

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Author Biographies

Ruwida M. K Omar, Department of Pharmaceutical chemistry, Benghazi University, Libya

Department of Pharmaceutical chemistry, Benghazi University, Libya

Adel M. Najar, Department of Chemistry, Benghazi University, Libya

Department of Chemistry, Benghazi University, Libya

Eman Bobtaina, Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya

Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya

Awad F. Elsheikh, Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya

Depatment of Applied Research, research and manufacturing Agency, Benghazi, Libya

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Omar R, Najar AM, Bobtaina E, Elsheikh AF. Pryazolylpyridine and Triazolylpyridine derivative of hydroxychloroquine as Potential Therapeutic against COVID-19: Theoretical Evaluation. JDDT [Internet]. 16Aug.2020 [cited 22Apr.2021];10(4-s):181-6. Available from: http://jddtonline.info/index.php/jddt/article/view/4298