Synthesis and Characterization with Computational Studies of Metal Complexes of Methyl 2-acrylate: A New Biologically Active Multi-Functional Adduct

• Published in: Separations Vol. 9; no. 10
• Main Authors: Ishfaq, Shazia, Nisar, Shazia, Qayum, Amtul, Iqbal, Sadaf, Fatima, Nasreen, Alasmary, Fatmah Ali, Almalki, Amani Salem, El Din, ElSayed M. Tag, Javed, Muhammad Sufyan, Bocchetta, Patrizia
• Format: Journal Article
• Language: English
• Published: MDPI AG 01-10-2022
• ISSN: 2297-8739; 2297-8739
• DOI: 10.3390/separations9100306

The title ligand (L[sup."] [sub.x]), methyl 2-((4-cyanophenyl)(hydroxy)methyl)acrylate was synthesized following the Morita-Baylis-Hillman reaction scheme. Spectroscopic techniques such as: UV- Visible, FT-IR, ESI-MS, and [sup.1]H NMR helped in characterization of the L[sup."] [sub.x]. Complexes of Cr[sup.3+], Co[sup.3+], Ni[sup.2+], Mn[sup.2+], Cu[sup.2+] with L[sup."] [sub.x] were prepared and characterized by UV- Visible, FT-IR and powder-XRD. FTIR spectrum of the L"x generated through DFT B3LYP method and 6-311++ G (d,p) basis set was found in good agreement with experimental spectrum. Additionally, the semi-empirical PM6 method optimization helped propose the most suitable geometries of the complexes with Cr[sup.3+], Co[sup.3+] possessing octahedral, Ni[sup.2+] square planner, Mn[sup.2+] and Cu[sup.2+] tetrahedral geometries. Powder-XRD patterns of the complexes have revealed cubic crystal class for Cr[sup.3+] and Co[sup.3+], whereas hexagonal, orthorhombic, and monoclinic for Ni[sup.2+], Mn[sup.2+,] and Cu[sup.2+] complexes were observed, respectively. In addition, the nano-particle size was found in the range of 8.2560-4.5316 nm for complexes. Antibacterial activity against S. aureus, E. coli, B. pumilis and S. typhi confirmed a substantially high potential, as endorsed by their Molecular docking studies, of Ni[sup.2+] and Cu[sup.2+] complexes against each bacterial strain. Moreover, all compounds exhibited positive antioxidant activities, but have no antifungal potential except L[sup."] [sub.x]. The current study demonstrates the usefulness of these novel transition metal complexes as possible potent antibacterial and antioxidant agents.