Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer was written by Kalimuthu, Arjun Kumar;Panneerselvam, Theivendren;Pavadai, Parasuraman;Pandian, Sureshbabu Ram Kumar;Sundar, Krishnan;Murugesan, Sankaranarayanan;Ammunje, Damodar Nayak;Kumar, Sattanathan;Arunachalam, Sankarganesh;Kunjiappan, Selvaraj. And the article was included in Scientific Reports in 2021.Synthetic Route of C19H16O4 The following contents are mentioned in the article:
Spice-rich recipes are referred to as “functional foods” because they include a variety of bioactive chems. that have health-promoting properties, in addition to their nutritional value. Using pharmacoinformatics-based anal., we explored the relevance of bioactive chems. found in Rasam (a South Indian cuisine) against oxidative stress-induced human malignancies. The Rasam is composed of twelve main ingredients, each of which contains a variety of bioactive chems. Sixty-six bioactive compounds were found from these ingredients, and their structures were downloaded from Pubchem. To find the right target via graph theor. anal. (mitogen-activated protein kinase 6 (MAPK6)) and decipher their signaling route, a network was built. Sixty-six bioactive compounds were used for in silico mol. docking study against MAPK6 and compared with known MAPK6 inhibitor drug (PD-173955). The top four compounds were chosen for further study based on their docking scores and binding energies. In silico anal. predicted ADMET and physicochem. properties of the selected compounds and were used to assess their drug-likeness. Mol. dynamics (MD) simulation modeling methodol. was also used to analyze the effectiveness and safety profile of selected bioactive chems. based on the docking score, as well as to assess the stability of the MAPK6-ligand complex. Surprisingly, the discovered docking scores against MAPK6 revealed that the selected bioactive chems. exhibit varying binding ability ranges between – 3.5 and – 10.6 kcal mol-1. MD simulation validated the stability of four chems. at the MAPK6 binding pockets, including Assafoetidinol A (ASA), Naringin (NAR), Rutin (RUT), and Tomatine (TOM). According to the results obtained, fifty of the sixty-six compounds showed higher binding energy (- 6.1 to – 10.6 kcal mol-1), and four of these compounds may be used as lead compounds to protect cells against oxidative stress-induced human malignancies. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Synthetic Route of 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. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Synthetic Route of C19H16O4
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem