Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation study was written by Moharana, Maheswata;Pattanayak, Subrat Kumar;Khan, Fahmida. And the article was included in Journal of Biomolecular Structure and Dynamics.Name: 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one The following contents are mentioned in the article:
Hepatitis C virus has a major role in spreading chronic liver disease and hepatocellular carcinoma. Factors such as high costs, pharmacol. side effects, and the development of drug resistance strains require the development of new and potentially effective antiviral to treat the various stages of Hepatitis C. Bioactive chems. have been extracted from medicinal plants and are utilized by humans for the goal of maintaining a healthy lifestyle. The goal of this work is to recognize phytochems. from Eclipta alba and assess their potentiality activity against the hepatitis C virus envelope glycoprotein using in silico approaches. Phytochems. from Eclipta alba were virtually screened by Auto dock raccoon and 12 compounds were selected for mol. docking to probe the active binding site. The top two compounds based on the binding score like ecliptalbine and oleanolic acid with HCV E2 glycoprotein exhibit binding energy -8.88 and -8.02 kcal/mol, resp. The chems.â?usefulness was reinforced by pos. pharmacokinetic data. The phytocompounds were identified as potent HCV inhibitors based on the drug likeness and ADMET properties. Both ecliptalbine and oleanolic acid underwent mol. dynamics simulations to determine features such as RMSD, RMSF, SASA, hydrogen-bond number, and MM-PBSA-based binding free energy. From the mol. docking and mol. dynamics simulation study revealed that oleanolic acid obtained from Eclipta alba can be used as inhibitors against Hepatitis C. The identified inhibitor from our study will be study in vitro and in vivo studies to check their efficacy against Hepatitis C.Communicated by Ramaswamy H. Sarma This study involved multiple reactions and reactants, such as 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9Name: 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one).
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9) belongs to benzofurans derivatives. Benzofuran derivatives have shown many biological activities, including antifungal and antimicrobial properties, and acting as antagonists of H3 receptors and angiotensin II. Benzofurans are stable towards alkali and readily polymerize on treatment with sulfuric acid, due to which they are useful for the preparation of low cost chemically relatively inert resins.Name: 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem