Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach

Abstract

Background In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 (COVID-19), a life-threatening viral disease, affected first in China and quickly spread throughout the world. In this article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies like Curcuma longa (turmeric) and Andrographis paniculata against COVID-19 (PDB ID 5R82) targeting coronavirus using Schrodinger suit 2019-4. The molecular docking studies are performed by the Glide module, in silico ADMET screening was performed by the QikProp module, and binding energy of ligands was calculated using the Prime MM-GB/SA module. Results The chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone are significantly binding with the active site of SARS CoV-2 main protease with Glide score more than − 6 when compared to the currently used drugs hydroxychloroquine (− 5.47) and nelfinavir (− 5.93). When compared to remdesivir (− 6.38), cyclocurcumin from turmeric is significantly more active. The docking results of the compounds exhibited similar mode of interactions with SARS CoV-2. Main protease and the residues THR24, THR25, THR26, LEU27, SER46, MET49, HIE41, GLN189, ARG188, ASP187, MET165, HIE164, PHE181, and THR54 play a crucial role in binding with ligands. Conclusion Based on in silico investigations, the chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone, significantly binding with the active site of SARS CoV-2 main protease, may produce significant activity and be useful for further development.

Curcumin as an Antiviral Agent

“…Curcumin has already been demonstrated to inhibit SARS-CoV-1 replication (EC 50 of >10 µM), the coronavirus which caused the 2003 epidemic [66]. Additionally, several molecular docking studies have been performed that suggest curcumin would be effective at inhibiting SARS-CoV-2 replication [67], through interacting with the spike glycoprotein and inhibiting angiotensin-converting enzyme 2 (ACE2) [68], inhibiting the viral non-structural protein Nsp15 [69], or inhibiting the main viral protease [70].…”

Calcio-Herbal Medicine Divya-Swasari-Vati Ameliorates SARS-CoV-2 Spike Protein-Induced Pathological Features and Inflammation in Humanized Zebrafish Model by Moderating IL-6 and TNF-α Cytokines

“…In addition to 6-gingerol, another group using computational approaches identified Piperidine and Piperanine from Piper nigrum and 8-Gingerol from ginger, to have a strong binding affinity to the SARS-CoV-2 particles. 59 Black pepper has been shown to exhibit endothelial barrier protective effects and suppressed leukocyte migration in vivo, 60 in a LPS induced inflammation model in mice. In our study the use of Divya-Swasari-Vati negated the hemorrhage observed by the induction of disease by the SARS-CoV-2 spike protein.…”

Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

“… 30 , 31 , 32 , 33 , 34 Several molecular docking studies have identified bioactive compounds from natural products as the potential SARS-CoV-2 main protease inhibitors derived from natural sources. 35 , 36 , 37 , 38 , 39 , 40 …”