Evaluating inhibitory activity of bioactive compounds from Andrographis paniculataagainst the molecular targets of the SARS-CoV-2 virus by using the molecular docking method

Abstract

Covid-19 is an infectious disease associated with acute respiratory infections caused by the SARS-CoV-2 virus. Its entrance and infection mechanisms have been identified as S protein, main protease (M^proor 3CL^pro), angiotensin-converting enzyme 2 (ACE2), and RNA-dependent RNA polymerase (RdRp). As a result, they are critical targets in the prevention of SARS-CoV-2 viral infection. Andrographis paniculata has been shown to be potentially effective in the treatment of several viruses. This study evaluated the inhibitory effects of compounds in Andrographis paniculataagainst the S protein, 3CL^pro, ACE2, and RdRp targets by molecular docking method. The 3D structure of the SARS-CoV-2 RdRp, 3CL^pro, S protein and ACE2 were obtained from the RCSB Protein Data Bank. Compounds were collected from the publication of Andrographis paniculata
and these structures were obtained from the PubChem database. Molecular docking was done by AutoDock Vina software. Lipinski rule of five is used to compare compounds with drug-like and non-drug-like properties. Pharmacokinetic parameters of potential compounds were evaluated using the pkCSM tool. Based on previous publications of Andrographis paniculata, 22 main compounds were collected. The results showed that the compound 3-O-beta-D-Glucopyranosyl-14,19-dideoxyandrographolide had a strong inhibitory effect on both the RdRp and 3CL^pro targets of SARS-CoV-2 virus. Analysis of Lipinski 5’s rule exhibited that 3-O-beta-D-Glucopyranosyl-14,19-dideoxyandrographolide has drug-likeness properties. In addition, the results of predicting pharmacokinetic parameters indicated that this compound had good intestinal absorption and
low toxicity. The compound 3-O-beta-D-Glucopyranosyl-14,19-dideoxyandrographolide is a potential compound to become the therapeutic drug Covid-19 from Andrographis paniculata.