Investigation of the interactions of HSA and SARS-CoV-2 papain-like protease against eugenol for novel COVID-19 drug discovery: spectroscopic and insilico study

Abstract

Coronavirus family consist of a member known as SARS-CoV-2, spread drastically in 2019 (Covid-19), affecting millions of people worldwide. Till date there is no clear-clinical therapy or drug, targeted to cure this serious disease. Researches are going on to prevent this corona virus. Here, we tried to explore a novel SARS-CoV-2 papain-like protease as a potential inhibitor. Finally, eugenol was docked with this protease to find prime SARS-inhibitors. In silico studies revealed that eugenol binds to the active site of SARS-CoV-2 papain-like protease with appropriate binding. Moreover, the MD simulation for 100 ns and MMPBSA calculation reveals that eugenol possess potential phytotherapeutic properties against COVID-19. The interaction of eugenol with human serum albumin has been examined by using fluorescence, UV–vis spectroscopy, circular dichroism as well as computational techniques such as molecular docking, molecular dynamic simulation and MMPBSA calculation. Overall investigation shows eugenol having good affinity for HSA K_a 6.80 × 10⁶ M⁻¹.

Communicated by Ramaswamy H. Sarma

Keywords:

• SARS-CoV-2
• HSA
• protease
• eugenol
• MD simulation
• MMPBSA calculation
• COVID-19
• fluorescence

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

FN gratefully acknowledges financial support in form of Maulana Azad Minority Fellowship from University Grants Commission, India.