Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations

A Review of SARS-CoV-2 Disease (COVID-19): Pandemic in Our Time

“…Lazniewski et al (2021) worked on drug repurposing involving zafirlukast which is used for treating asthma by blocking a leukotriene receptor and simeprevir which is a protease inhibitor used for hepatitis C treatment. Both drugs have average binding affinity of −22 kcal/mol for spike proteins originating from various lineages, hence potential in exploring in vitro and in vivo against SARS-CoV-2 [ 95 ].…”

Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods

“…However, most of the studies are based on in-silico repurposing techniques, from already approved substances such as anti-malarial, anticancer, antiviral, anti-inflammatory, etc. Since repurposing identification of drugs is an economical approach, and saves a lot of time [ 22 , [28] , [29] , [30] ]. For instance, a recent docking study exposed that the drugs Cytarabin, Raltitrexed, Tenofovir, Cidofovir, Fludarabine, and Lamivudine are possible inhibitors for the spike protein [ 30 ].…”

“…Since repurposing identification of drugs is an economical approach, and saves a lot of time [ 22 , [28] , [29] , [30] ]. For instance, a recent docking study exposed that the drugs Cytarabin, Raltitrexed, Tenofovir, Cidofovir, Fludarabine, and Lamivudine are possible inhibitors for the spike protein [ 30 ]. In other computational research studies, it was found that Atazanavir, Indinavir, Saquinavir, Lopinavir, Ritonavir, Ciluprevir, Glecaprevir, Viomycin, Bacampicillin, Remdesivir, and Hydroxychloroquine can serve as inhibitors of the main protease [ 31 , 32 ].…”

Computational methods and strategies for combating COVID-19

“…In the third category, drug repurposing studies have been highlighted in the works of Hwang et al [6] , Lazniewski et al [7] , and Saha et al [8] . Hwang et al [6] developed a computational drug repurposing platform to detect unique therapies for patients infected with coronaviruses.…”

“…They have also used an artificial neural network to explain the action mechanisms of the specified 196 drugs. In the work of Lazniewski et al [7] , molecular interactions of various potential anti-blocking molecules against the SARS-CoV-2 spike protein (approved drugs, in vivo , tested compounds) have been studied through multiple computational methods, including molecular docking, ADME predictions, and molecular dynamics simulations coupled with MM/PBSA. The results of these computational experiments highlight that the most favourable COVID-19 inhibitors are zafirlukast, pranlukast, candesartan, cilexetil, saquinavir, and simeprevir.…”