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Abstract
At the end of 2019, a novel virus causing severe acute respiratory syndrome spread globally. There are currently no effective drugs targeting SARS-CoV-2. In this study, based on the analysis of numerous references and selected methods of computational chemistry, the strategy of integrative structural modification of small-molecules with antiviral activity into potential active complex molecules has been presented. Proposed molecules have been designed based on the structure of triterpene oleanolic acid and complemented by structures characteristic of selected anti-COVID therapy assisted drugs. Their pharmaceutical molecular parameters and the preliminary bioactivity were calculated and predicted. The results of the above analyses show that among the designed complex substances there are potential antiviral agents directed mainly on SARS-CoV-2.
Highlights
Triterpene compounds, as the basic skeleton, equipped with additional elements of known antiviral drugs are currently undergoing intensive studies to determine their suitability for repurposing in COVID-19 therapy
Favipiravir, remdesivir, galidesivir and tilorone as a antiviral drugs have been proposed for introduction into the oleanolic acid structure in C-3 position of the triterpene backbone by the hydroxyimino, acetate- or dimethylsuccinate group as the linker
A combination of the above-mentioned three elements results in 18 designed complex structures with significant antiviral properties offering the greatest prospects for use in COVID-19 therapy
Summary
COVID-19 therapy introduces a number of drugs that do not act directly on the virus but alleviate the effects of its action on the human body These include numerous drugs from α-blockers group (used in the treatment of prostate diseases and hypertension) that counteract the so-called cytokine storm activating factor Nrf. Drug candidates from traditional Chinese medicine Many recent publications have addressed the application of the Traditional Chinese Medicine for the prevention of SARS-CoV-2 infection and the treatment of COVID-19 [26,28,30,31] This type of therapy is based predominantly on an extremely diverse range of plant-based substances, often derived from plants specific to this geographical region. The activity of these compounds against other types of coronaviruses was
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