Chicoric acid for COVID-19

The SARS-CoV-2 infection continues triggering substantial distress to people since 2019. Many research investigationsconcerning viral pathogenesis regarding the manner in which the virus infects and multiplies within the host have led toconverging conclusions. Numerous studies have additionally demonstrated a strong link between ageing, mildinflammation, metabolic disorders and SARS-CoV-2 illness. According to a modest collection of knowledge, nutraceuticals arecapable of avoiding viral invasion and can reduce inflammation. Consequently, in this current work, we report a moleculardocking analysis for nutraceuticals from diverse plants against SARS-CoV-2 cysteine proteases PLpro (PDB ID: 7CJM) andRNA dependent RNA polymerase (RdRp, PDB ID: 6M71) which play major role in viral replication. The molecular dockingstudies showed that chicoric acid (7CJM : -8.617 Kcal/Mol, 6M71: -6.475) and rosemarinic acid (7CJM : -7.925 Kcal/Mol,6M71 : -8.323 Kcal/Mol) exhibited good docking scores with the selected targets, which were better when compared to that ofreference antiviral drugs Remdesivir and Favipiravir. The majority of the nutraceuticals assessed by Qikprop displayedbeneficial pharmacological characteristics for human administration.

In 2020, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) challenged the world with a global outbreak that led to millions of deaths worldwide. Coronavirus disease 2019 (COVID-19) is the symptomatic manifestation of this virus, which can range from flu-like symptoms to utter clinical complications and even death. Since there was no clear medicine that could tackle this infection or lower its complications with minimal adverse effects on the patients’ health, the world health organization (WHO) developed awareness programs to lower the infection rate and limit the fast spread of this virus. Although vaccines have been developed as preventative tools, people still prefer going back to traditional herbal medicine, which provides remarkable health benefits that can either prevent the viral infection or limit the progression of severe symptoms through different mechanistic pathways with relatively insignificant side effects. This comprehensive review provides scientific evidence elucidating the effect of 10 different plants against SARS-CoV-2, paving the way for further studies to reconsider plant-based extracts, rich in bioactive compounds, into more advanced clinical assessments in order to identify their impact on patients suffering from COVID-19.

Severe acute respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is the etiological virus of Coronavirus Disease 2019 (COVID-19) which has been a public health concern due to its high morbidity and high mortality. Hence, the search for drugs that incapacitate the virus via inhibition of vital proteins in its life cycle is ongoing due to the paucity of drugs in clinical use against the virus. Consequently, this study was aimed at evaluating the potentials of natural phenolics against the Main protease (Mpro) and the receptor binding domain (RBD) using molecular modeling techniques including molecular docking, molecular dynamics (MD) simulation, and density functional theory (DFT) calculations. To this end, thirty-five naturally occurring phenolics were identified and subjected to molecular docking simulation against the proteins. The results showed the compounds including rosmarinic acid, cynarine, and chlorogenic acid among many others possessed high binding affinities for both proteins as evident from their docking scores, with some possessing lower docking scores compared to the standard compound (Remdesivir). Further subjection of the hit compounds to drug-likeness, pharmacokinetics, and toxicity profiling revealed chlorogenic acid, rosmarinic acid, and chicoric acid as the compounds with desirable profiles and toxicity properties, while the study of their electronic properties via density functional theory calculations revealed rosmarinic acid as the most reactive and least stable among the sets of lead compounds that were identified in the study. Molecular dynamics simulation of the complexes formed after docking revealed the stability of the complexes. Ultimately, further experimental procedures are needed to validate the findings of this study.