Journal of Theoretical & Computational Science
Open Access

Faculty of Science, Department of Chemistry, University of Benghazi, Benghazi, Libya

Publications

• Research Article   
  COVID-19 Drug Design Based on the Active Core of Well-known Anti-malarial: A computational Approaches
  Author(s): Adel M. Najar*, Mohamed A.Taynaz, Nagib A. Elmarzugi, Ahmed E. Atia and Souad A. M. Moftah
  
  Background and aims: The present work aimed to design eight molecules based on 7-chloroquinoline unit that has a potential to treat Coronavirus disease (COVID-19). Results: The AB3 molecule recorded Log P using HyperChem software at 4.18, EHOMO/LUMO gap at 8.195 eV, total energy at -76645.750 Kcal/mol, binding energy at -3979.363 Kcal/mol and dipole moment at 4.87 D. The AI3 recorded Log P at 4.60, EHOMO/LUMO gap at 7.512 eV total energy at -72557.745 Kcal/mol binding energy at -3827.571 Kcal/mol and dipole moment at 3.22 D. Surprisingly the both candidate molecules (AB3 and AI3) reported results very closed to chloroquine. For clarity, the total energy, binding energy, dipole moment, Log P and HOMO/LUMO energy gap for well-known anti-malarial and hottest candidate for COVID19 treatment (chloroquine) calculated to be -76970.9 Kcal/mol, -4788.. View More»
  DOI: 10.35248/2376-130X.21.7.166

  Abstract HTML PDF