DNA interaction, docking, molecular modelling and biological studies of o-Vanillin derived Schiff base metal complexes

Kavitha, B.; Sravanthi, M; Reddy, P. Saritha

doi:10.1016/j.molstruc.2019.02.093

Cited by 31 publications

(18 citation statements)

References 53 publications

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“…This cleavage pattern may be explained on the basis of generation of hydroxyl radical and effective cleavage being not observed in control DNA. [ 66 ] Complexes ( 1 , 2 , 3 and 4 ) exhibited efficient photo DNA cleavage activity, which signifies that the synthesized complexes show higher DNA binding affinity. When the binding affinity of the complexes was compared, complex 4 showed higher binding affinity, compared to 1 , 2 and 3 complexes.…”

Section: Resultsmentioning

confidence: 93%

Biological evaluation, molecular docking, DNA interaction and thermal studies of new bioactive metal complexes of 2‐hydroxybenzaldehyde and fluorobenzamine Schiff base ligand

Bengi

Maddikayala

Reddy

2020

Applied Organom Chemis

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Funding information DST-FIST Program of India Schiff base ligand named 2-((E)-(2-fluorophenylimino)methyl)phenol (HL) was prepared by the condensation of 2-hydroxybenzaldehyde and 2-fluorobenzamine in 1:1 molar ratio. The coordination behaviour of a series of transition metal ions with the synthesized HL ligand, [Cr(HL) 2 ] (1), [Fe (HL) 2 ] (2), [Co(HL) 2 ] (3) and [Cu(HL) 2 ] (4) is reported. The structure and bonding of the metal complexes have been deduced by analytical and spectral studies. Based on the above studies, the metal centres were found to be octahedral for all the complexes. The activation thermodynamic properties were calculated using the Coats-Redfern method. Thermal decomposition processes of complexes 1, 2, 3 and 4 are non-spontaneous; that is, the complexes are thermally stable. The positive value of Gibbs free energy of decomposition (ΔG*) for all the complexes is non-spontaneous processes. DNA binding properties of these metal complexes, investigated using UV-visible absorption, fluorescence and viscosity measurement studies, imply that the complexes bind to DNA by intercalation. The intrinsic binding constant K b from the electronic absorption studies are 3.12 × 10 4 M −1 , 1.86 × 10 4 M −1 , 3.96 × 10 4 M −1 and 5.89 × 10 4 M −1 , and the Stern-Volmer quenching constant K sv values from fluorescence studies are 2.29 × 10 4 M −1 , 1.92 × 10 4 M −1 , 5.62 × 10 4 M −1 and 8.91 × 10 4 M −1 , for the complexes 1, 2, 3 and 4, respectively. DNA photo cleavage activities of these complexes were studied with supercoiled pUC19 DNA, in the presence of H 2 O 2. GOLD 3.1 program was used to evaluate binding affinities of complexes with human DNA topoisomerase I protein. in vitro cytotoxic and antimicrobial studies revealed higher activity of metal complexes, compared with the ligand.

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Section: Resultsmentioning

confidence: 93%

Biological evaluation, molecular docking, DNA interaction and thermal studies of new bioactive metal complexes of 2‐hydroxybenzaldehyde and fluorobenzamine Schiff base ligand

Bengi

Maddikayala

Reddy

2020

Applied Organom Chemis

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“…iiIn iithis iistudy, iithe complexes iicontaining iinitro iisubstituent iimay iiimprove α-glucosidase iiinhibition. iiTherefore iiit iiis iiproposed that the presence iiof iielectronegative iinitro iigroup iiis responsible iifor iithe iigreater iiefficacy iiof iiCu(II) complex inhibition iiof α-glucosidase ii [Zordok WA and Sadeek SA, 2018;Kavitha B, Sravanthi M and Reddy PS, 2019]. Additional iiin iivivo iistudies iiare therefore iinecessary iito prove iitheir iiantidiabetic iibehavior iiand iimechanism.…”

Section: α-Glucosidase Iiinhibition Iistudymentioning

confidence: 97%

Synthesis, Structural Characterization, Catalytic, Biological and α-Glucosidase Inhibitory Studies of Metal Complexes with Flavone Derivatives

Jyothi¹,

Vincent²,

Joseph³

2021

alinteri

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Heterocyclic compounds, in particular oxygen-containing heterocyclic compounds, are of special interest to medicinal chemists because of their unusual biological properties. In the present study, the highly conjugated nitrogen heterocyclic scaffold comprised of flavone derivative with metal acetates to form metal chelates of the type [MIIL(OAc)2], flavone analogues (L); M=Co2+, Zn2+, Cu2+ and Ni2+. The above title compounds were characterized using composition analysis o fCHN and spectroscopic techniques. Based on spectroscopic and analytical measurements confirmed that square planar arrangements for the Co2+, Zn2+, Cu2+ and Ni2+ complexes. Antimicrobial efficacy of prepared complexes were assessed against A.flavus, A.niger, B.subtilis, E. coli, C. albicans and S.aureus. The anti-mycobacterial (H37Rv) efficacy of flavone analogues and its complexes were screened using MABA approach and compared with standard. The acetylcholinesterase (AChE) inhibitory effect of the ligand was examined to find out the therapeutic efficiency of compound in the treatment of neurodegenerative disorders. The synthesized ligand exhibited selective inhibition (AChE & BuChe) values (IC50:0.20(flavone analogue), 2.41 (Rivastigmine) and 3.01 µM (Galantamine), respectively. Further, the in vitro ant-inflammatory efficiency of metal chelates were performed with the help of egg albumin method. The α-glucosidase inhibition activity was also carried out for the prepared metal complexes.

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“…Examples of the applications of DNA binding using these programs include: (1) AutoDock for copper (II), cobalt (II), Ni(II), Ru(II), and Zn(II) complexes 114 115 116 117 ; (2) AutoDock Vina for Zn(II) metal complex 118 ; (3) Molecular Operating Environment (MOE) software for Cu(II), Co(II), Ni(II), Fe(II), VO(II), Cr(III), Mn(II), Zn(II) complexes, Pd (II), and Ag (I) 119 120 121 ; and (4) GOLD for Cu(II), Co(II), Zn(II), and Cr(II). 122 Docking can take two forms: flexible (flexible side chain) and rigid (rigid receptor). Rigid docking is an ideal choice when standard computational systems were used to screen databases (large numbers of ligands), while flexible docking is an ideal choice when high-end computational power is available, and pocket shape changes are required during docking.…”

Section: Computational Studiesmentioning

confidence: 99%

Metal Complexes as DNA Synthesis and/or Repair Inhibitors: Anticancer and Antimicrobial Agents

Ngoepe

Clayton

2021

Pharmaceutical Fronts

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Medicinal inorganic chemistry involving the utilization of metal-based compounds as therapeutics has become a field showing distinct promise. DNA and RNA are ideal drug targets for therapeutic intervention in the case of various diseases, such as cancer and microbial infection. Metals play a vital role in medicine, with at least 10 metals known to be essential for human life and a further 46 nonessential metals having been involved in drug therapies and diagnosis. These metal-based complexes interact with DNA in various ways, and are often delivered as prodrugs which undergo activation in vivo. Metal complexes cause DNA crosslinking, leading to the inhibition of DNA synthesis and repair. In this review, the various interactions of metal complexes with DNA nucleic acids, as well as the underlying mechanism of action, were highlighted. Furthermore, we also discussed various tools used to investigate the interaction between metal complexes and the DNA. The tools included in vitro techniques such as spectroscopy and electrophoresis, and in silico studies such as protein docking and density-functional theory that are highlighted for preclinical development.

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DNA interaction, docking, molecular modelling and biological studies of o-Vanillin derived Schiff base metal complexes

Cited by 31 publications

References 53 publications

Biological evaluation, molecular docking, DNA interaction and thermal studies of new bioactive metal complexes of 2‐hydroxybenzaldehyde and fluorobenzamine Schiff base ligand

Biological evaluation, molecular docking, DNA interaction and thermal studies of new bioactive metal complexes of 2‐hydroxybenzaldehyde and fluorobenzamine Schiff base ligand

Synthesis, Structural Characterization, Catalytic, Biological and α-Glucosidase Inhibitory Studies of Metal Complexes with Flavone Derivatives

Metal Complexes as DNA Synthesis and/or Repair Inhibitors: Anticancer and Antimicrobial Agents

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