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Biochemistry Research International
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2023
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Article
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Tab 6
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Research Article
A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations
Table 6
Chemical reactivity of recommended lead compounds compared with remdesivir.
L/N
HOMO (eV)
LUMO (eV)
HOMO-LUMO gap (eV)
Chemical potential
Hardness
Softness
Electronegativity
Electrophilicity
L
-1
−0.197
−0.068
0.129
−0.132
0.064
15.503
0.132
0.136
L
-16
−0.196
−0.022
−0.109
0.109
0.087
11.494
0.109
0.068
Remdesivir
−0.222
−0.051
0.170
−0.136
0.136
0.085
−0.136
0.110