In silico Investigation of Tridax procumbens Phyto-Constituents Against SARS-CoV-2 Infection

Abstract

Tridax procumbens is a popular medicinal plant traditionally used for wound healing and bronchial catarrh. In the current study, in silico computational analysis of 22 active phytoconstituents of T. procumbens was performed against SARS-CoV-2. Molecular Docking studies against six key targets of SARS-CoV-2 including PDB ID: 6LU7, a main protease 3CLpro/Mpro; PDB ID: 6NUR, SARS-Coronavirus NSP12 polymerase bound to NSP7 and NSP8 co-factors, PDB ID: 6m71, SARS-Cov-2 RNA-dependent RNA polymerase (RdRp), PDB ID: 6CS2, SARS Spike Glycoprotein - human ACE2 complex a Stabilized variant; PDB ID: 6VXX, spike glycoprotein of SARS-CoV-2 and its receptor Angiotensin-converting enzyme-2 (PDB ID: 1R42) were accomplished. Additionally, in silico prediction studies using pharmacokinetics (ADMET) properties and the protection profile to identify the paramount drug candidates were also done using online SwissADME and pkCSM web servers. Comprehensive docking analyses confirmed that out of 22 screened phytoconstituents, 6 compounds: Bergenin, beta-Sitosterol, Centaurein, Procumbentin, Luteolin, and Puerarin showed a high binding affinity with studied SARS-CoV-2 target proteins. Pharmacokinetics prediction studies further verified that all selected phytoconstituents were safe with good quality ADMET properties and lacking carcinogenic and tumorigenic properties. Thus, these selected drugs can effectively control COVID-19 and improve immunity, which can be confirmed by further studies.