Journal of Theoretical & Computational Science
Open Access

Abstract

COVID-19 Drug Design Based on the Active Core of Well-known Anti-malarial: A computational Approaches

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, -4788.21 Kcal/mol, 4.10 D, 4.27 and 8.13 respectively. According to calculate results of HOMO/LUMO gap and other related parameters, the AB3, AI3 and chloroquine seems have same stability and reactivity. Studying the molecules in silico to predict physicochemical, pharmacokinetic, ADMET and drug-likeness properties.

Conclusion: AB3 and AI3 calculated results confirmed that both compounds similar to those of chloroquine have provided a potential future drug for anti-malarial and COVID19.

Published Date: 2021-01-29;