A Review on the Novel Coronavirus Disease based on In-silico Analysis of Various Drugs and Target Proteins

Abstract

Coronavirus Disease (COVID-19) is a new disease that emerged in Wuhan, China which spreads through close contact of people, often by small droplets produced during coughing or sneezing. Detail mechanism by which it spreads between people are under investigation. The World Health Organization (WHO) declared this disease as a pandemic after the severity of the disease increased. Many scientific reports gathered have suggested many drugs that could be potential candidates for the treatment. Although, clinical effectiveness has not been fully evaluated. In this review, we have aggregated the data from few research articles, official news websites and few review papers regarding its phylogenetic relation, genomic constitution, transmission, replication and in-silico analysis done by researchers for few potent drugs that are currently used to cure COVID-19. SARS-CoV-2 belongs to Betacoronavirus genus with Genome structure consists 14 Open Reading Frames (ORFs) that encode 27 proteins. Coronavirus replicates into the host cells having unique mechanisms like ribosome frame-shifting and synthesis of genomic and sub genomic RNAs. In-silico methods have the advantage that they can make fast predictions for a large set of compounds in a high-throughput mode and also make their prediction based on the structure of a compound even before it has been synthesized. In-silico softwares have been used to find or to improve a novel bioactive compound, which may exhibit a strong affinity to a particular target in the drug development process.

The Efficacy of Traditional Medicinal Plants in Modulating the Main Protease of SARS‐CoV‐2 and Cytokine Storm

“…[31] Interestingly, the Mpro binding affinity of withanoside II and IV were stronger than standard drugs nelfinavir ( -10.72 kcal/mol) and lopinavir (-9.41 kcal/ mol). [9] When these plant bioactive compounds were combined with other drugs like dexamethasone, they could potentially improve the effect of Covid-19 drug treatment. [34] In vivo and in vitro studies (Table 2) on the binding affinity of W. somnifera towards Mpro are currently unavailable for further analysis.…”

“…[70] Although the binding of curcumin to Mpro was not as strong as those of standard drugs nelfinavir (-10.72 kcal/mol) and lopinavir (-9.41 kcal/mol), its fairly good ADMET parameters makes it as a potential Covid-19 treatment agent. [9,36] More in vitro and in vivo studies are required to confirm the docking results,.…”

“…[7] For instance, nelfinavir and lopinavir are typical standard drugs for Mpro 6LU7 while N3 is a computer designed native ligand with high stability and binding affinity (-8.37 kcal/mol) towards 6LU7 of Mpro. [8,9] However, the Mpro docking value of N3 is lower than nelfinavir and lopinavir. [8,10] Anti-inflammatory drugs like tocilizumab is mainly used on ARDS patients to inhibit the production of pro-inflammatory cytokine IL-6.…”

Ethnomedicinal herbs in African traditional medicine with potential activity for the prevention, treatment, and management of coronavirus disease 2019

“…Oyebamiji et al discovered that Annona muricata seed has a promising ability to inhibit SARS coronavirus [55]. Trivedi et al also highlighted that the seeds of Annona muricara can be used to inhibit COVID-19 pathway [56].…”

A Revisit to the Research Updates of Drugs, Vaccines, and Bioinformatics Approaches in Combating COVID-19 Pandemic

“…This leads the scientific community to acquire new opportunities to link drugs to diseases, although this relationship is indirect and depends on complex mechanisms of action. Therefore, an improved understanding of the associations between drugs and their targets, and between targets and diseases, is essential for in silico drug discovery (Trivedi et al, 2020 ). During health complications induced by COVID-19, the entire world is eagerly anticipating treatment options against SASR-CoV-2, but the outcome remains uncertain.…”