Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling was written by Noor, Hasnat;Ikram, Ayesha;Rathinavel, Thirumalaisamy;Kumarasamy, Suresh;Nasir Iqbal, Muhammad;Bashir, Zohaib. And the article was included in Journal of Biomolecular Structure and Dynamics in 2022.COA of Formula: C19H16O4 The following contents are mentioned in the article:
The unavailability of vaccine and medicines raised serious issues during COVID-19 pandemic and peoples from different parts of world relied on traditional medicine for their immediate recovery from COVID-19 and it found effective also. The current research aims to target COVID-19 immunol. human host receptors i.e. angiotensin-converting enzyme (ACE)-2, interleukin (IL)-1β, IL-6, tumor necrosis factor-alpha (TNF-α) and protease-activated receptor (PAR)-1 using curcumin derivatives to prevent viral infection and control overproduction of early clin. responses of COVID-19. Targeting these host proteins will mitigate the infection and will filter out many complications caused by these proteins in COVID-19 patients. It is proven through computer-aided computational modeling approaches, total 30 compounds of curcumin and its derivatives were chosen. Drug-likeness parameters were calculated for curcumin and its derivatives and 20 curcumin analogs were selected for docking anal. From docking anal. of 20 curcumin analogs against five chosen human host receptor targets reveals 11 curcumin analogs possess least binding affinity and best interaction at active sites subjected to absorption, distribution, metabolism, excretion (ADME) anal. D. functional theory (DFT) anal. of five final shortlisted curcumin derivatives was done to show least binding affinity toward chosen host target protein. Mol. dynamics simulation (MDS) was performed to observe behavior and interaction of potential drug hydrazinocurcumin against target proteins ACE-2 and PAR-1. It was performed at 100 ns and showed satisfactory results. Finally, our investigation reveals that hydrazinocurcumin possesses immunomodulatory and anti-cytokine therapeutic potential against COVID-19 and it can act as COVID-19 warrior drug mol. and promising choice of drug for COVID-19 treatment, however, it needs further in vivo clin. evaluation to commercialize as COVID-19 drug. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0COA of Formula: C19H16O4).
Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. 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.COA of Formula: C19H16O4
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem