Assessment of anti-hemolytic, cytotoxicity, antioxidant activities and molecular docking study based on thienopyrazole scaffold as pharmacophore

• Published in: Journal of molecular structure 2021-09, Vol.1240, p.130602, Article 130602
• Main Authors: El-Borai, Mohamed A., Rizk, Hala F., Ibrahim, Seham A., Fares, Amira K., El-Tahawy, Mohsen M.T., Beltagy, Doha M.
• Format: Article
• Language: English
• Subjects: Binding affinity; Green chemistry; Quantum chemical parameters; Therapeutic activities
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.130602

•Synthesized compounds were tested for their biological evaluation of anti-hemolytic, cytotoxicity and antioxidant activities.•Quantum chemical calculations were performed to shed light on biological behaviors of the compounds.•Molecular docking models of the synthesized compounds with the target proteins. Thienopyrazole compound was used as a key synthon for a one- two- and three- pot component synthesis of new fused heterocyclic moieties which are known to have different biological activities. The investigated compounds were previously synthesized by environmentally benign techniques besides the conventional heating. The current study focused on biological evaluation of cytotoxicity, anti-hemolytic and antioxidant activities of some thienopyrazole compounds. The results showed the strongest anti-hemolytic and antioxidant activities are compounds 3a and 14c, respectively. All compounds were examined against normal human lung fibroblast cell line (WI-38) and four human cancer cell lines as human prostate cancer (PC-3), Hepatocellular carcinoma (HEPG-2), Colorectal carcinoma (HCT-116) and Epitheliod carcinoma (Hela). Molecular docking was performed inside the active site of P53 for compounds 1, 2, 11b and 14c. Moreover, quantum chemical calculations were performed on the selected compounds. Both techniques suggested that compound 1 displays high binding affinity in the P53 active site with respect to compound 2 while compound 14c owns a lower affinity with respect to 11b thereby suggesting that compound 11b may possibly act as P53 inhibitor and thus may participate in anticancer activity.