• Hamdullah Khadim Sheikh

• Tanzila Arshad

• Zainab Sher Mohammad

• Iqra Arshad

• Mohtasheemul Hassan

تلخیص

Herein, docking analysis was performed between repurposed inhibitor drug molecules as ligands on structures of SARS-CoV-2 spike glycoprotein S1 and S2 along with serine protease which activate S1 and S2. Docking was carried out on molecular operating environment (MOE). Aim was to identify a single drug molecule that can bind with glycoproteins and also with serine protease, with binding energy above a certain threshold value. Hence, a drug molecule that can single handedly prevent the SARS-CoV-2 glycoprotein binding with the ACE-II receptor site on the cell. This inhibits the RNA of the virus to be transferred to the human cell. By evaluating the binding energy data of selected repurposed drug molecules, five drugs were identified to have high binding energies on both the spike glycoproteins S1 and S2 and also on serine protease TMPRSS2, TMPRSS4, TMPRSS11A, TMPRSS11D and TMPRSS11E. These five molecules also showed less variance in their binding energies across the reception sites. Among these five known drug molecules, Edoxaban is a commercially available and medicinally approved drug. Hence, potential molecular inhibitors for SARS-CoV-2 spike glycoprotein and serine protease S1 and S2 were identified for clinical trials on SARS-CoV-2.

پچھلا مقالہ  

اگلا مقالہ