Identification of potential drug-target interaction for approved drugs serves as the basis of repurposing drugs. Studies have shown polypharmacology as common phenomenon. In-silico approaches help in screening large compound libraries at once which could take years in a laboratory. We screened a library of 1050 FDA-approved drugs against spike glycoprotein of SARS-CoV2 in-silico. Anti-cancer drugs have shown good binding affinity which is much better than hydroxychloroquine and arbidol. We have also introduced a hypothesis named “Bump” hypothesis which and be developed further in field of computational biology.
Identification of potential drug-target interaction for approved drugs serves as the basis of repurposing drugs. Studies have shown polypharmacology as common phenomenon. In-silico approaches help in screening large compound libraries at once which could take years in a laboratory. We screened a library of 1050 FDA-approved drugs against spike glycoprotein of SARS-CoV2 in-silico. Anti-cancer drugs have shown good binding affinity which is much better than hydroxychloroquine and arbidol. We have also introduced a hypothesis named “Bump” hypothesis which and be developed further in field of computational biology.
SARS-CoV2 main protease is important for viral replication and one of the most potential targets for drug development in this current pandemic. Drug repurposing is a promising field to provide potential short-term acceptable therapy for management of coronavirus till a specific anti-viral for coronavirus is developed. In-silico drug repurposing screening is the current fastest way to repurpose drugs by targeting active sites in fraction of seconds. In this study, SARS-CoV2 main protease is being targeted by 1050 FDA-approved drugs to inhibit its activity thereby interfering with viral replication. Chemotherapeutic drugs and anti-retroviral drugs have shown potential binding as inhibitor. In-vitro and clinical trials required to establish final fact.
World Health Organization declared COVID-19 as a pandemic on 11th March,2020. Without any exact cure or vaccine, this disease has certainly taken a toll of humanity. Computer-aided Drug Design (CADD) is the modern era simulator for aiding in finding cure before starting actual clinical trials in patients. We have not indulged into making a new drug but analysing the existing drugs as approved by FDA to find the possible cure options. Based on the above data from our study, we find that anti-inflammatory drugs like prednisone and anti-psychotic drugs can be used for targeting the spike glycoprotein of the SARS-CoV2 virus.
In absence of any specific medication or vaccine till now, experimentation has reached new heights. With lockdown imposed in almost every country and huge economic losses the search for a suitable vaccine has still been unsuccessful. In this study we have approached through in-silico method or reverse vaccinology taking advantage of the genome sequence of the novel coronavirus. We created a multi-epitope model vaccine which can elicit both humoral as well as cell-mediated immune response. It is also docked with toll-like receptor 8 TLR-8. The sequence obtained is antigenic, non-allergenic and 86.3% residues are in favourable region of Ramachandran plot. This sequence might have good hope of emerging as the vaccine of the current pandemic if studied more in depth.
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