Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV was written by Patel, Ashish;Rajendran, Malathi;Shah, Ashish;Patel, Harnisha;Pakala, Suresh B.;Karyala, Prashanthi. And the article was included in Journal of Biomolecular Structure and Dynamics in 2022.Name: Bisdemethoxycurcumin The following contents are mentioned in the article:
The novel corona virus SARS-CoV-2 and the 2002 SARS-CoV have 74% identity and use similar mechanisms to gain entry into the cell. Both the viruses enter the host cell by binding of the viral spike glycoprotein to the host receptor, angiotensin converting enzyme 2 (ACE2). Targeting entry of the virus has a better advantage than inhibiting the later stages of the viral life cycle. The crystal structure of the SARS-CoV (6CRV: full length S protein) and SARS-CoV-2 Spike proteins (6M0J: Receptor binding domain, RBD) was used to determine potential small mol. inhibitors. Curcumin, a naturally occurring phytochem. in Curcuma longa, is known to have broad pharmacol. properties. In the present study, curcumin and its derivatives were docked, using Autodock 4.2, onto the 6CRV and 6M0J to study their capability to act as inhibitors of the spike protein and thereby, viral entry. The curcumin and its derivatives displayed binding energies, ΔG, ranging from -10.98 to -5.12 kcal/mol (6CRV) and -10.01 to -5.33 kcal/mol (6M0J). The least binding energy was seen in bis-demethoxycurcumin with: ΔG = -10.98 kcal/mol (6CRV) and -10.01 kcal/mol (6M0J). A good binding energy, drug likeness and efficient pharmacokinetic parameters suggest the potential of curcumin and few of its derivatives as SARS-CoV-2 spike protein inhibitors. However, further research is necessary to investigate the ability of these compounds as viral entry inhibitors. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Name: Bisdemethoxycurcumin).
Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Name: Bisdemethoxycurcumin
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem