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Journal of Theoretical & Computational Science

Journal of Theoretical & Computational Science
Open Access

ISSN: 2376-130X

Ahmed E. Atia

Faculty of Medical Technology, Department of Anaesthesia and Intensive Care, The University of Tripoli, 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

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