scholarly journals Multi Metal Ion Recognizing Unsymmetrical tetra Dentate Schiff bases associated with Antifungal Activity

2021 ◽  
Vol 37 (4) ◽  
pp. 833-846
Author(s):  
Selvaraj Shunmugaperumal ◽  
Saranya Dhasarathan ◽  
Kamatchi Selvaraj. P ◽  
Ilango Kaliappan
Keyword(s):  
Schiff Bases ◽  
Metal Ion ◽  
Charge Transfer Band ◽  
Docking Study ◽  
Zone Of Inhibition ◽  
Molecular Docking Study ◽  
Reversible Process ◽  
Ligand Charge Transfer ◽  
Visible Spectra ◽  
Uv Visible

New unsymmetrical Schiff bases containing azomethine moiety with simple aromatic section in one side and ferrocene fragment attached imine on the other side have beensynthesized. Advent of metal-to-ligand charge transfer band for the coordination of Cu2+ ions with receptors and appropriate changes in UV-Visible spectra for other metal ion combination with the sensor is reported. Observed extravagant ΔEpvalues suggest quasi-reversible process. The ΔIpa amount calculated from the anodic current Ipa value noticed for receptor solution and different metal ion added sensor solution discloses the concentration of metal ions required for effective sensing. The synthesized ligands were subjected to antimicrobial activity against four bacterial and two fungal stains and the zone of inhibition (in mm) was calculated. Further molecular docking study was carried out and the binding energy (Kcal.mol-1) for the synthesized ligand (R1 and R2) with the selected protein was intended.

scholarly journals Spectral and Electrochemical Sensing Studies of Unsymmetrical Schiff Bases having Enhanced Antifungal Activity

2021 ◽  
Vol 33 (10) ◽  
pp. 2400-2410
Author(s):  
Selvaraj Shunmugaperumal ◽  
Saranya Dhasarathan ◽  
Kamatchi P Selvaraj ◽  
Ilango Kaliappan ◽  
Bathula Siva Kumar
Keyword(s):  
Metal Ions ◽  
Schiff Bases ◽  
Antifungal Agents ◽  
Charge Transfer Band ◽  
Docking Studies ◽  
Electrochemical Sensing ◽  
Diffusion Method ◽  
Reversible Process ◽  
Uv Visible ◽  
Aromatic Component

Novel unsymmetrical Schiff bases comprising azomethine spin-off having ferrocene moiety at one end and simple aromatic component attached imine at other end, capable of sensing multiple metal ions have been synthesized. The MLCT charge transfer band in UV-Visible studies upon coordination with metal ions with receptors is recorded particularly for Cu2+ ions. The observed ΔEp values with change in scan rate for metal free and metal added receptor solution suggest quasi-reversible process. Agar well diffusion method and molecular docking studies reveals that the synthesized compounds inhibit more efficiently fungi rather than bacteria, which hampers the progress of microbial research, as the available antifungal agents are minimal compared to antibacterial counterpart.

scholarly journals Discovery of New Schiff Bases Tethered Pyrazole Moiety: Design, Synthesis, Biological Evaluation, and Molecular Docking Study as Dual Targeting DHFR/DNA Gyrase Inhibitors with Immunomodulatory Activity

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2593 ◽  
Author(s):  
Ashraf S. Hassan ◽  
Ahmed A. Askar ◽  
Ahmed M. Naglah ◽  
Abdulrahman A. Almehizia ◽  
Ahmed Ragab
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Dihydrofolate Reductase ◽  
Enzyme Assay ◽  
Dna Gyrase ◽  
Docking Study ◽  
Biological Evaluation ◽  
Immunomodulatory Activity ◽  
Molecular Docking Study ◽  
Design Synthesis

A series of Bis-pyrazole Schiff bases (6a–d and 7a–d) and mono-pyrazole Schiff bases (8a–d and 9a–d) were designed and synthesized through the reaction of 5-aminopyrazoles 1a–d with aldehydes 2–5 using mild reaction condition with a good yield percentage. The chemical structure of newly formed Schiff bases tethered pyrazole core was confirmed based on spectral and experimental data. All the newly formed pyrazole Schiff bases were evaluated against eight pathogens (Gram-positive, Gram-negative, and fungi). The result exhibited that, most of them have good and broad activities. Among those, only six Schiff bases (6b, 7b, 7c, 8a, 8d, and 9b) displayed MIC values (0.97–62.5 µg/mL) compared to Tetracycline (15.62–62.5 µg/mL) and Amphotericin B (15.62–31.25 µg/mL), MBC values (1.94–87.5 µg/mL) and selectivity to tumor cell than normal cells. Immunomodulatory activities showed that the promising Schiff bases increase the immunomodulator effect of defense cell and the Schiff base 8a is the highest one by (Intra. killing activity = 136.5 ± 0.3%) having a pyrazole moiety as well as amide function (O=C-NH2) and piperidinyl core. Furthermore, the most potent one exhibited broad activity depending on both MIC and MBC values. Moreover, to study the mechanism of these pyrazole Schiff bases, two active Schiff bases 8a and 9b from six derivatives were introduced to study the enzyme assay as dihydrofolate reductase (DHFR) on E. coli organism and DNA gyrase with two different organisms, S. aureus and B. subtilis, to determine the inhibitory activities with lower values in the case of DNA gyrase (8a and 9b) or nearly as DHFR compound 9b, while pyrazole 8a showed excellent inhibitory against all enzyme assay. The molecular docking study against dihydrofolate reductase and DNA gyrase were performed to study the binding between active site in the pocket with the two Schiff bases (8a and 9b) that exhibited good binding affinity with different bond types as H-bonding, aren-aren, and arene-cation interaction as well as study the physicochemical and pharmacokinetic properties of the two active Schiff bases 8a and 9b.

Spectroscopic, computational and molecular docking study of Cu(II) complexes with flavonoids: From cupric ion binding to DNA intercalation.

2021 ◽  
Author(s):  
Miriama Šimunková ◽  
Marek Štekláč ◽  
Michal Malček
Keyword(s):  
Oxidative Stress ◽  
Metal Binding ◽  
Metal Ion ◽  
Docking Study ◽  
Polyphenolic Compounds ◽  
Dna Intercalation ◽  
Ion Binding ◽  
Molecular Docking Study ◽  
Binding Properties ◽  
Cupric Ion

Polyphenolic compounds such as flavonoids are closely linked with therapeutical approaches in oxidative stress related diseases mainly because of their antioxidant and metal binding properties. The formation of metal ion...

Ionic liquid mediated synthesis and molecular docking study of novel aromatic embedded Schiff bases as potent cholinesterase inhibitors

2014 ◽  
Vol 57 ◽  
pp. 162-168 ◽  
Author(s):  
Basma M. Abd Razik ◽  
Hasnah Osman ◽  
Alireza Basiri ◽  
Abdussalam Salhin ◽  
Yalda Kia ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
Schiff Bases ◽  
Cholinesterase Inhibitors ◽  
Docking Study ◽  
Molecular Docking Study

Electrochemistry of mono- and bis-porphyrins containing a β,β′-fused tetraazaanthracene group

2012 ◽  
Vol 16 (05n06) ◽  
pp. 674-684 ◽  
Author(s):  
Zhongping Ou ◽  
Weihua Zhu ◽  
Paul J. Sintic ◽  
Yuanyuan Fang ◽  
Maxwell J. Crossley ◽  
...  
Keyword(s):  
Thin Layer ◽  
Strong Interaction ◽  
Metal Ion ◽  
Supporting Electrolyte ◽  
Redox Potentials ◽  
Visible Spectra ◽  
Uv Visible ◽  
Porphyrin Macrocycles ◽  
Specific Metal ◽  
Spectroelectrochemical Properties

Electrochemical and thin-layer spectroelectrochemical properties of mono- and bis-porphyrins containing a β,β′-fused tetraazaanthracene (TA) group were examined in CH2Cl2 , PhCN and pyridine containing 0.1 M tetra-n-butylammonium perchlorate as supporting electrolyte. The investigated mono-porphyrins are represented as (PTA)M, where M = 2H, Cu(II) or Zn(II) and PTA = the dianion of 5,10,15,20-tetrakis-(3,5-di-tert-butylphenyl)-6′,7′-dimethyl-1′,4′,5′,8′-tetraazaanthraceno-[2′,3′b]-porphyrin, while the bis-porphyrins are represented by M(P)-TA-(P)M, where M is H2 , Cu(II) , Zn(II) , Ni(II) or Pd(II) and P is the dianion of 5,10,15,20-tetrakis-(3,5-di-tert-butylphenyl)porphyrin. The effect of the fused TA group on the redox potentials and UV-visible spectra of the neutral, electroreduced and electrooxidized porphyrins is discussed and the data compared to what is observed for related mono- and bis-quinoxalinoporphyrins of the type (PQ)M and (QPQ)M, where Q is a β,β′-fused quinoxaline group. Each TA-linked bis-porphyrin exhibits a strong interaction between the two equivalent porphyrin macrocycles, the magnitude of which is dependent upon the specific metal ion.

scholarly journals Synthesizing, Structuring, and Characterizing Bioactivities of .Cr(III), La(III), and Ce(III) .Complexes with Nitrogen, Oxygen .and Sulpher donor bidentate Schiff base ligands

2021 ◽  
Vol 18 (4(Suppl.)) ◽  
pp. 1545
Author(s):  
Anaam M. Rasheed ◽  
Sinan M. M. Al-Bayati ◽  
Dr.Rehab A.M. Al-Hasani ◽  
Muna Ali Shakir
Keyword(s):  
Schiff Bases ◽  
Schiff Base Ligands ◽  
Minimal Inhibitory Concentrations ◽  
Gram Positive Bacteria ◽  
Physico Chemical ◽  
Visible Spectra ◽  
Ft Ir ◽  
Uv Visible ◽  
Anti Fungal

Two Schiff bases, namely, 3-(benzylidene amino) -2-thioxo-6-methyl 2,5-dihydropyrimidine-4(3H)-one (LS])and 3-(benzylidene amino)-6-methyl pyrimidine 4(3H, 5H)-dione(LA)as chelating ligands), were used to prepare some complexes of Cr(III), La(III), and Ce(III)] ions. Standard physico-chemical procedures including metal analysis M%, element microanalysis (C.H.N.S) , magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identify Metal (III) complexes and  Schiff bases (LS) and (LA). According to findings, a [Cr(III) complex] showed six coordinated octahedral geometry, while [La(III), and Ce(III) complexes]were structured with coordination number seven.  Schiff's bases and mineral complexes were examined in vitro to investigate potential inhibition against Gram-positive bacteria such as Pseudonomous aerugionosa and Gram-negative bacteria such as Staphylococcus aureus. The low concentration for inhibition has been also determined by studying the minimal inhibitory concentrations MIC .Antibiotics (Ampicillin, Amoxicillin) have been chosen to contrast their activity. Furthermore, Anti-fungal activity against two types of fungi ʺAspergillus flavusʺ and ʺPenicillum Spp.ʺ was studied for these compounds. The results of the antibacterial activity were better compared to the standard drugs.

scholarly journals Potential Phytochemical Inhibitors of the Coronavirus RNA Dependent RNA Polymerase: A Molecular Docking Study

2020 ◽  
Author(s):  
Ardra. P ◽  
Prachi Singh ◽  
Hariprasad VR ◽  
Babu UV ◽  
Mohamed Rafiq ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Rna Polymerase ◽  
Metal Ion ◽  
Docking Study ◽  
Nucleoside Triphosphate ◽  
Root Extract ◽  
Amino Acid Residues ◽  
Molecular Docking Study ◽  
Rna Dependent Rna Polymerase ◽  
Phytochemical Compounds

Abstract The COVID-19 disease that originated in China by the end of 2019 has now become a pandemic and has affected 216 countries as on 08 June 2020. RNA dependent RNA polymerase (RdRp), the core enzyme in the multiprotein replicase-transcriptase complex of coronaviruses, serves as a classical target for inhibiting the coronavirus infectivity. In this study we performed molecular docking of sixty-nine different phytochemical compounds from various herbs with RdRp of both SARS-CoV-2 and its predecessor SARS-CoV. Our results show that various phytochemical constituents from Withania somnifera root extract, Hyssopus officinalis and Camellia sinensis leaf extract have high binding affinity towards RdRps and are comparable to the small molecule drug remdesivir. Their binding interactions reveal that they bind to the amino acid residues involved in nucleoside triphosphate (NTP) entry and recognition site and metal ion cofactor chelating site of both SARS-CoV-2 and SARS-CoV. Hence they are different from the classical nucleotide analog inhibitors of RdRp. This study paves a quick platform for development of targeted therapy using phytochemicals for COVID-19 and other potential SARS coronavirus related outbreaks in future.

Experimental and Theoretical Study on Transition Metal Ion Doped TiO2

2011 ◽  
Vol 233-235 ◽  
pp. 2219-2222 ◽  
Author(s):  
Xue Chun Zhong ◽  
Zhan Chang Pan ◽  
Zhi Gang Wei ◽  
Shu Guang Xie ◽  
Zhen Jun Cheng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Metal Ion ◽  
Anatase Phase ◽  
Sol Gel ◽  
Transition Metal Ions ◽  
Transition Metal Ion ◽  
Visible Light Range ◽  
Visible Spectra ◽  
Uv Visible

In this paper, TiO2crystallines doped with transition metal ions have been prepared by sol-gel method. The UV-visible spectra indicated that the doping with transition metal ions (especially Cu2+, Mn2+and Cr3+ions) could effectively improve the absorption of TiO2crystals in the visible-light range. The XRD results showed that the doping does not affect the anatase phase of TiO2. The band structure and the UV-vis absorption spectrum of Mn2+ions doped-TiO2were also calculated by DFT (density function theory) method, which indicated that the doping with transition metal ion could make the band gap of TiO2smaller and a red shift in optical absorption.

Molecular Docking Study of Active Diazenyl Scaffolds as Inhibitors of Essential Targets Towards Antimicrobial Drug Discovery

2019 ◽  
Vol 20 (15) ◽  
pp. 1587-1602 ◽  
Author(s):  
Harmeet Kaur ◽  
Sudhir Gahlawat ◽  
Jasbir Singh ◽  
Balasubramanian Narasimhan
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Schiff Bases ◽  
Docking Study ◽  
Docking Studies ◽  
Binding Energies ◽  
Antifungal Drugs ◽  
Molecular Docking Study ◽  
Dna Topoisomerase ◽  
Standard Drug

Background: The diazenyl compounds (-N=N- linkage) have been reported to have antimicrobial activity. In modern drug discovery, the drug-receptor interactions are generally explored by the molecular docking studies. Materials and Methods: Three categories of diazenyl scaffolds were screened for the docking studies to explore the binding mechanism of interaction with various microbial targets. The diazenyl Schiff bases (SBN-20, SBN-21, SBN-25, SBN-33, SBN-39, SBN-40 and SBN-42), naphthol pharmacophore based diazenyl Schiff bases (NS-2, NS-8, NS-12, NS-15, NS-21, and NS-23), morpholine based diazenyl chalcones (MD-6, MD-9, MD-14, MD-16, MD-20, and MD-21) were docked against various bacterial and fungal proteins in comparison with different standard drugs. Further, the drug likeliness and ADME properties of these molecules were predicted by QikProp module of the Schrodinger software. Results: Most of the derivatives had shown less docking scores and binding energies towards bacterial proteins, such as dihydropteroate synthase (PDB:2VEG), glucosamine-6-phosphate synthase (PDB:2VF5), dihydrofolate reductase (PDB:3SRW) in comparison with the standard drugs. The naphthol based diazenyl Schiff bases NS-21 and NS-23 were predicted to act on the cytochrome P450 sterol 14-alpha-demethylase (CYP51) (PDB:5FSA) involved in sterol biosynthesis, an essential target for antifungal drugs. The derivative MD-6, NS-2, NS-21, and NS-23 had shown high docking scores against bacterial DNA topoisomerase (PDB:3TTZ) in comparison with the standard drug ciprofloxacin. Further, most of the synthesized derivatives had shown drug like characters. Conclusion: Hence, these compounds can be developed as novel antibacterial agents as potent DNA topoisomerase inhibitors and antifungal agents as CYP51 inhibitors.

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