Exploration of structural, electrostatic and photophysical behaviour of novel Ni(II), Cu(II) and Zn(II) complexes and their utility as potent antimicrobial agents. (2nd May 2022)

• Record Type: Journal Article
• Authors: Bala, Indu; Singh, Kiran; Kataria, Ramesh; Sindhu, Meena
• Is Part Of: Applied organometallic chemistry. Volume 36:Number 6(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-05-02
• Subjects: anti‐microbial -- BSA binding -- DFT studies -- metal complexes -- molecular dynamics; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.6698
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : In the present manuscript, a series of Ni(II), Cu(II) and Zn(II) based metal complexes were synthesized, and their molecular geometry was established using single‐crystal X‐ray diffraction studies. The surface characteristic along with the presence of various intermolecular interactions was quantified using crystal explorer. The atom‐based contribution of various molecular interactions in the overall interactions was evaluated by the decomposition of Hirshfeld surfaces into a 2D fingerprint region. DFT‐based global reactivity descriptors were calculated to gain an idea about the chemical reactivity and stability. A reduction in the energy gap on complexation along with a red shift in the absorption spectra confirms the formation of metal complexes. The presence of a small energy gap in case of Cu(II) complex reflects the presence of an efficient electronic charge transfer mechanism in this case. The photophysical properties of L2 and its metal complexes were also evaluated in different solvents. A maximum stoke shift of 6234.51 cm −1 was exhibited by M2D when its spectra were recorded in MeOH. The bio‐efficacy of L2 and its metal complexes (M2A, M2C and M2D ) were evaluated using in vitro anti‐microbial assays. Maximum inhibition of both bacterial and fungal growth was exhibited by M2A with an MIC value of 32 μg mL −1 against B. cereus, X. campestris, and C. albicans . The fluorescence‐based approach was used to conduct BSA binding studies with all three metal complexes. The presence of a positive entropy change (S) value implies that protein‐ligand binding is entropy‐driven by hydrophobic interactions. Finally, in silico molecular docking and dynamics investigations were carried out to explore the most probable mode of C. albicans inhibition. Abstract : A series of Ni(II), Cu(II) and Zn(II) based metal complexes were synthesized and characterized using single‐crystal X‐ray diffraction studies. Maximum bioefficacy was exhibited by M2A with an MIC value of 32 μg ml −1 against B. cereus, X. campestris, and C. albicans . BSA binding studies revealed the presence of a positive entropy change (S) which implies that protein–ligand binding is entropy driven by hydrophobic interactions. Finally, most probable mode of C. albicans inhibition was established using molecular dynamics.