The pandemic, COVID-19, has caused social and economic disruption at a larger pace all over the world. Identification of an effective drug for the deadliest disease is still an exigency. One of the most promising approaches to combat the lethal disease is use of repurposed drugs. This study provides insights into some of the potential repurposed drugs viz. camostat mesylate, hydroxychloroquine, nitazoxanide, and oseltamivir in terms of the computational quantum chemical method. Properties of these compounds have been elucidated in terms of Conceptual Density Functional Theory (CDFT)-based descriptors, IR spectra, and thermochemical properties. Computed results specify that hydroxychloroquine is the most reactive drug among them. Thermochemical data reveals that camostat mesylate has the utmost heat capacity, entropy, and thermal energy. Our findings indicate that camostat mesylate and hydroxychloroquine may be investigated further as potential COVID-19 therapeutics. We anticipate that the current study will aid the scientific community to design and develop viable therapeutics against COVID-19.

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Electronegativity is an important chemical construct that plays a pivotal role to explain several chemical, biochemical and physicochemical phenomena. The study of this periodic descriptor is still considered an active domain of research, and a number of scientists are involved to propose different scales of electronegativity based on experimental findings and theoretical concepts. In this study, we have proposed a model to compute atomic electronegativity values of 103 elements based on the Floating Spherical Gaussian Orbital approach invoking the atomic electrophilicity index as a descriptor. The computed electronegativity scale observes the periodic trend and justifies many chemical phenomena. Molecular electronegativity values have also been computed using the computed atomic electronegativity data and utilized to justify the Electronegativity Equalization Principle. In order to validate our proposed model, internuclear bond distances for some molecules have been deduced in terms of our computed atomic electronegativity data. A strong correlation with experimental counterparts proves the efficacy of our proposed model.

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With the amount of destruction COVID-19 has caused to the human race and collapsed health systems, it is impossible to reverse the effect. In spite, the future can be saved with a potential therapeutic medicine that could be effective in the treatment. In this article, we have investigated some of the repurposed drugs namely Camostat mesylate, Hydroxychloroquine, Nitazoxanide, and Oseltamivir in terms of Conceptual Density Functional Theory (CDFT) based descriptors, IR spectra, and thermochemical properties. It is found that the drug camostat mesylate with minimum optimization energy has a maximum HOMO-LUMO gap whereas hydroxychloroquine with maximum optimization energy offers a minimum HOMO-LUMO gap. Results obtained from CDFT-based descriptors indicate that hydroxychloroquine is the most reactive drug among them. Thermochemical data reveals that camostat mesylate has the maximum heat capacity, entropy, and thermal energy. Based on our study, it is possible to propose that the camostat mesylate and hydroxychloroquine have the potential for further exploration as potential therapeutic drugs for COVID-19.