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Physical Chemistry Research، جلد ۱۰، شماره ۳، صفحات ۴۲۹-۴۳۸
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عنوان انگلیسی Computational Study of the Correlation of in-vitro Antiviral Activities Against SARS-CoV-2 with Different Theoretical Descriptors
چکیده انگلیسی مقاله The electrostatic potential (V(r)), the average local ionization energy (I(r)), the relative hardness (ηrel), the electron affinity (EA), the ionization potential (IP), the electronegativity (χ), the hardness (η) and the electrophilicity (ω) were tested as theoretical descriptors of the reported in-vitro antiviral activities against SARS-CoV-2 for seven different compounds with the same set of controlled variables: chloroquine, favipiravir, nafamostat, nitazoxanide, penciclovir, remdesivir, rivabirin, in order to obtain information about the electronic nature of the hosting sites in the virus. Results indicate that the hardness of the studied drugs correlates moderately well with the biological activity, which gives some insights to infer in terms of the HSAB principle of Pearson, that the electrostatic interactions must predominate in the virus hosting sites and that these areas have low polarizability. A multiple correlation analysis was performed and the correlation improves when the conceptual hardness (η), Vmin and the molecular volume are considered, which suggests that the interaction of the molecules with the preferred hard hosting sites should be negatively affected by the volume of the selected drug and that Vmin contributes to the correlation.
کلیدواژه‌های انگلیسی مقاله SARS-CoV-2,Theoretical descriptors,Electrostatic potential. Average Local Ionization Energy,Pearson HSAB principle,chemical hardness
نویسندگان مقاله Miguel Alejandro Diaz Donis |
Laboratorio de Físico Química Teórica de Materiales. Centro de Química. Instituto Venezolano de Investigaciones Científicas. Venezuela

David Santiago Coll |
Laboratorio de Físico Química Teórica de Materiales. Centro de Química. Instituto Venezolano de Investigaciones Científicas. Venezuela

Anibal Sierraalta |
Laboratorio de Química Física y Catálisis Computacional. Centro de Química. Instituto Venezolano de Investigaciones Científicas Venezuela

Jose Luis Zambrano Rouvier |
Laboratorio de Biologia de Virus. Centro de Microbiología y Biología Celular. Instituto Venezolano de Investigaciones Científicas. Venezuela

Fabiana María SalazarCoronel |
Laboratorio de Química Teórica y Computacional. Instituto de la Química Biológica. Universidad de la República. Uruguay

نشانی اینترنتی https://www.physchemres.org/article_146156_2e064ea87a314dad14f4864b9266ca7d.pdf
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