Abstract
The SARS-CoV2 virus, the causative agent for COVID-19 disease has to lead to more than 3.1 million deaths and crossed 146 million infections worldwide so far. Although vaccines development and emergency authorization has been approved by several governments, there has been great concern about its side effects for the long term and its effectiveness against new mutated strains. A resurgence of COVID-19 or related disease can be catastrophic. There is an urgent need to look for effective antiviral agents for many coronavirus strains with minimum side-effects, and maximum efficacy globally. Several, naturally-derived biomolecules have proved their excellent effect on several infectious diseases in a multi-mode fashion by targeting several pathways as well as increasing efficacy with high safety profile. Integrate computational prediction design was used in the study to examine the pharmacology of bioactive compounds of natural origin against SARS-CoV2 spike protein. Keeping these facts we have computationally examined 16 naturally occurring compounds using to evaluate their effectiveness against the SARS-CoV2 virus using the molecular docking technique. Hesperidin derivatives are known to ameliorate diabetes, co-morbidity for coronavirus, as well as help in preventing post coronavirus complications. We found the binding free energy of Hesperidin with spike protein to be -7.57 kcal/mol, the aglycone derivative to be -6.93 kcal/mol, hesperidin monoacetyl derivative to be -7.82 kcal/mol, and hesperidin pentaacetyl derivative to be -8.39 kcal/mol. Our findings revealed that acetylated derivatives of hesperidin showed significant improved remarked binding affinity while aglycone derivative hesperetin showed a decrease in binding affinity. Our studies give a new direction where natural bioactive compounds and their derivatives can be modulated and used after clinical trials to effectively inhibit coronavirus infection as well as diabetes simultaneously with a high safety profile.
 
 Graphical Abstract 
Highlights
SARS-CoV-2 belongs to the Coronaviruses family of Coronaviridiae, order of Nidovirales originated in Wuhan, Hubei Province of Republic of China in December 2019 [1] and recognized as crown-spikes bearing, single-strand RNA viruses possessing a helical nucleocapsid [2], major known to cause acute and chronic respiratory, enteric, and central nervous system diseases in animals and humans [3]
To summarize we have investigated the potency of 16 natural compounds in restraining coronavirus infection using the molecular docking technique
Our study indicated that the acetyl derivatives can be further consideration to combat highly infectious disease like COVID-19
Summary
SARS-CoV-2 belongs to the Coronaviruses family of Coronaviridiae, order of Nidovirales originated in Wuhan, Hubei Province of Republic of China in December 2019 [1] and recognized as crown-spikes bearing, single-strand RNA viruses possessing a helical nucleocapsid [2], major known to cause acute and chronic respiratory, enteric, and central nervous system diseases in animals and humans [3]. The globally infected population crossed 146 million with 3.1 million deaths [4]. In India, till infected population reached 16.9 million with 0.19 million deaths, and the second COVID wave is appeared with a very high spreading rate [4] and the situation has caused tremendous damage to human life and the economy. The fundamental drawback is that we do not know for sure yet how long these vaccines protect us [7]. They may not be effective in the long run as viruses are mutating and they may not be effective for the new variants [8,9]. Providing vaccine to a large population is a cumbersome task and manufacturing of the vaccine may take an unusually long time [14,15]
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