English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The outbreak of Coronavirus infection (COVID-19) has prompted the World Health Organisation (WHO) to declare the outbreak, a Public Health Emergency of International concern. As part of the efforts to discover lead compounds for clinical use, 53 molecules were screened using molecular docking and dynamic simulations (MDS) techniques to identify potential inhibitors of SARS-CoV-2 spike protein (COVID-19 S gp ) and main protease (COVID-19 M pro ) or both. Lopinavir (LPV), nelfinavir (NEF), hydroxychloroquine (HCQ), remdesivir (RDV) and an irreversible inhibitor of SARS-CoV (N3) were used as standard drugs for COVID-19 M pro , while zafirlukast (ZFK) and cefoperazone (CSP)) as standard drugs for COVID-19 S gp . After 100   ns of MDS, with reference to standard drugs (N3, −52.463 Kcal/mol, NEF, −51.618 Kcal/mol, RDV, −48.780 Kcal/mol, LPV, −46.788 Kcal/mol, DRV, −33.655 Kcal/mol and HCQ, −21.065 Kcal/mol), five molecules, HCR, GRN, C3G, EGCG, and K7G were predicted to be promising inhibitors of COVID-19 M pro  with binding energies of −53.877   kcal/mol, −50.653 Kcal/mol, −48.600   kcal/mol, −47.798   kcal/mol and −46.902   kcal/mol, respectively. These lead molecules were then docked at receptor-binding domain (RBD) of COVID-19 S gp  to examine their inhibitory effects. C3G, GRN and K7G exhibited higher binding energies of −42.310   kcal/mol, −32.210   kcal/mol, −26.922   kcal/mol than the recorded values for the reference drugs (CSP, −35.509   kcal/mol, ZFK, −24.242   kcal/mol), respectively. The results of the binding energy and structural analyses from this study revealed that C3G, GRN and K7G could serve as potential dual inhibitors of COVID-19 S gp  and COVID-19 M pro , while HCR and EGCG would be inhibitors of COVID-19 Mpro. Communicated by Ramaswamy H. Sarma

Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2