Molecular Docking Studies of HIV TAT and sitagliptin nano-formula as potential therapeutic targeting SARS-CoV2 protease

Asfour, Hani Z.; Alhakamy, Nabil A.; Eljaaly, Khalid; Aloafi, Ahmed L.; Tantawy, Mohamed A.; Hussein, Khulood S.; Aldarmahi, Ahmed A.; Elfaky, Mahmoud A.

The outbreak of COVID-19 pandemic regarded as a major health/economic hazard. The importance of coming up with mechanisms for preventing or treating SARS-CoV-2infection has been felt across the world. This work aimed at examining the efficiency of Sitagliptin (SIT) and human immunodeficiency virus type 1 (HIV-1) trans-activator transcription peptide (TAT) against SARS-CoV-2 virus. 3CL-protease inhibition activity and docking studies were examined. According to the results, the prepared complex’s formula was as follows 1: 1 SIT: TAT molar ratio, whereas zeta potential and particle size values were at 34.17 mV and 97.19 nm, respectively. This combination did exhibit its antiviral potentiality against SARS-CoV-2 via IC50 values of 9.083 5.415, and 16.14 μM for TAT, SIT-TAT, and SIT, respectively. In addition, the complex SIT-TAT showed a significant (P < 0.001) viral-3CL-protease inhibitory effect. This was further confirmed via in silico study. Molecular docking investigation has shown promising binding affinity of the formula components towards SARS-CoV-2 main protease (3-CL).