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Mixed-ligand metal complexes of a p Hydroxybenzaldehyde – 4-Aminoantipyrine Schiff Base with 2,2′-Bipyridine: Synthesis, characterization, antibacterial evaluation, molecular docking and ADME studies
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Background/aim: The rising challenge of microbial resistance necessitates the development of novel therapeutic agents. This study aims to synthesize, characterize, and evaluate the antimicrobial potential of a new series of mixed-ligand metal complexes (ZnII, CuII, NiII, and MnII) derived from a p-hydroxybenzaldehyde-4-aminoantipyrine Schiff base and 2,2′-bipyridine, in addition to assessing the binding affinity and pharmacokinetic properties of the synthesized free Schiff base ligand through molecular docking and ADME profiling. Methods: The Schiff base ligand and its transition metal complexes were synthesized and subsequently characterized using single-crystal X-ray diffraction, elemental analysis, FTIR, UV–Vis spectroscopy, NMR, magnetic susceptibility, and molar conductance. In vitro antimicrobial efficacy was tested against Gram-positive (S. aureus, B. cereus) and Gram-negative (P. mirabilis, K. pneumoniae) bacteria, and C. albicans. Computational molecular docking of the ligand against the target protein (PDB ID: 1HNJ) and SwissADME analysis were performed to evaluate its binding affinity and pharmacokinetics. Results: All synthesized complexes demonstrated significant antimicrobial activity compared to the free ligand. Specifically, Cu(II) and Zn(II) complexes emerged as the most potent agents, exhibiting the highest inhibition zones due to their enhanced lipophilicity. Molecular docking results corroborated the experimental findings, with the ligand showing a strong binding affinity of -7.08 kcal/mol. ADME studies confirmed favorable drug-likeness and membrane permeability for the free ligand. Conclusion: The study successfully developed potent mixed-ligand metal complexes with promising antimicrobial properties. Furthermore, computational studies confirmed that the free ligand possesses strong binding affinity and an excellent pharmacokinetic profile, providing a solid foundation for further development of effective metallo-drugs.

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Publication Date
Mon Mar 02 2015
Journal Name
Chemistry And Materials Research
Synthesis and Characterization of 3,5-Dimethyl-2- (4-nitrophenyl azo)-PhenolComplexes with Co(II) and Ni(II) and Study Its Effect on the Activity of AchEnzyme(invitro)
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Transition metal complexes of Co(II) and Ni(II) with azo dye 3,5-dimethyl-2-(4-nitrophenylazo)-phenol derived from 4-nitoaniline and3,5-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis,electronic data, FT-IR,UV-Vis and 1 HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of thecomplexes formed were studies following the mole ratio and continuous variation methods, Beer ' s law obeyed over a concentrationrange (1x10 -4 - 3x10 -4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, thestoichiomerty of the complexes has been found to be 1:2 (Metal:ligand). On the basis of physicochemical data tetrahedral

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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis, Characterization and Study Biological Activity of Some New 1, 3, 4-Thiadiazole and Pyrazolone Derivatives Containing Indole Ring
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This work involves synthesis and characterization of some new 1, 3, 4-thiadiazole or pyrazoline derivatives heterocyclic containing indole ring. The new 2-amino-1, 3, 4-thiadiazole derivatives [IV] and [V] a, b were synthesized by cyclization reaction of 2-methyl-1H-indole-carbothiosemicarbazide [III] in H2SO4 acid or by reaction of indole-3-acetic acid or indole-3-butanoic acid with thiosemicarbazide in the presence of phosphorous oxychloride, respectively. Amide derivatives [VI]-[VIII] were synthesized by the reaction equimolar of 2-amino-1, 3, 4-thiadiazoles and (acetyl chloride, benzoyl chloride, anisoyl chloride and heptanoyl chloride) in DMF and pyridine as accepter. The new pyrazolone derivatives [XI] a, b were synthesized from heati

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Publication Date
Fri Nov 01 2024
Journal Name
Current Medicinal Chemistry
Synthesis, In Silico Prediction, and In Vitro Evaluation of Anti-tumor Activities of Novel 4'-Hydroxybiphenyl-4-carboxylic Acid Derivatives as EGFR Allosteric Site Inhibitors
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Introduction:

Allosteric inhibition of EGFR tyrosine kinase (TK) is currently among the most attractive approaches for designing and developing anti-cancer drugs to avoid chemoresistance exhibited by clinically approved ATP-competitive inhibitors. The current work aimed to synthesize new biphenyl-containing derivatives that were predicted to act as EGFR TK allosteric site inhibitors based on molecular docking studies.

Methods:

A new series of 4'-hydroxybiphenyl-4-carboxylic acid derivatives, including hydrazine-1-carbothioamide (S3-S6) and 1,2,4-triazole (S7-S10) derivatives, were synthesized and characterized using IR, 1HNMR, 13CNMR

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Publication Date
Fri Jan 01 2021
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND CHARACTERIZATION OF SOME NEW METALS COMPLEXES OF 2-(3-ACETYLTHIOUREIDO)-3-PHENYLPROPANOIC ACID (APA)
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ABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.

Publication Date
Wed Apr 01 2026
Journal Name
Journal Of Nanostructures
Synthesis of New Polymeric Composite Materials Derived from 2,2-(1,6-Dioxohexane-1,6-diyl) Dihydrazinecarbothioamide
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In this study, a new class of polymeric nanocomposites was synthesized and characterized.  One mole of dimethyl adipate and two moles of thiosemicarbazide in ethanol first reacted to form the compound [C1]. Compound [C1] then reacted with sodium hydroxide to produce compounds [C2]. Hydrazine hydrate reacted with compound [C2] to generate compound [C3]. Compound [C4] was synthesized from compound [C3] and maleic anhydride. A polymer [C5] is formed by the reaction of the compound [C4] with ammonium persulfate as an initiator. This polymer was then combined with nano: ZnNPs, AgNPs, SiNPs, or IONPs using a hotplate stirrer for 3 hours to produce nanocomposites [C6-C9]. FTIR, 1H-NMR, and Field Emission Scanning Electron Microscope (FESEM) were

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Publication Date
Mon Jul 04 2022
Journal Name
Al Mustansiriyah Journal Of Pharmaceutical Sciences
Bis-Schiff Bases of Isatin Derivatives Synthesis, and their Biological Activities: A Review
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Isatin is a heterocyclic molecule that belongs to one of the most important classes of organic compounds known as indolines. Isatin, isatin analogs, and their Schiff bases have recently attracted a lot of attention in medicinal chemistry. Isatin, itself, shows various biological activities such as antiviral, anticancer, antimicrobial, anti-inflammatory, analgesic, antioxidant, and anticonvulsant. Bis- Schiff bases containing isatin moiety have been known to possess a wide spectrum of pharmacological activities. This review offers up-to-date information on the most active isatin bis-Schiff bases, which would include anticancer, antimicrobial, antiviral, anticonvulsant, anti-inflammatory, and analgesic activities. These observations c

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Publication Date
Mon Jul 04 2022
Journal Name
Al Mustansiriyah Journal Of Pharmaceutical Sciences
Bis-Schiff Bases of Isatin Derivatives Synthesis, and their Biological Activities: A Review
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Isatin is a heterocyclic molecule that belongs to one of the most important classes of organic compounds known as indolines. Isatin, isatin analogs, and their Schiff bases have recently attracted a lot of attention in medicinal chemistry. Isatin, itself, shows various biological activities such as antiviral, anticancer, antimicrobial, anti-inflammatory, analgesic, antioxidant, and anticonvulsant. Bis- Schiff bases containing isatin moiety have been known to possess a wide spectrum of pharmacological activities. This review offers up-to-date information on the most active isatin bis-Schiff bases, which would include anticancer, antimicrobial, antiviral, anticonvulsant, anti-inflammatory, and analgesic activities. These observations c

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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis ,Characterization and Study of Liquid Crystalline Behavior of New Compounds Containing thiazolidin-4-one,1,2,3-triazole and benzimidazol Rings
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All new compounds synthesized by many reactions starting from a product the compounds [I]a,b from reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride, then the compounds [I]a,b reacted with potassium thiocyanate to yield compounds [II]a,b. While the compounds[III]a,b yield from reacted the compounds [I]a,b with sodium azide then the compounds [III]a,b reacted 1,3-dipolar cycloaddition reaction with acrylic acid to give compounds [IV]a,b and the later compounds reacted with phenylene diamine to product benzimidazole compounds [V]a,b . In addition to synthesized acid chloride compounds [VI]a,b by reacted the compounds [IV]a,b with thionyl chloride .Finally reacted the compounds [VI]a,b with different aromatic amine

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Polymer from Bisacodyl A
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A new series polymers was synthesized from reaction starting material Bisacodyl A or [(2-Pyridinylmethylene) di-4, 1-phenylene di acetate] with hydrogen bromide, then the products were polymerized by addition polymerization from used adipoyl and glutaroyl chloride. The structure of these compounds was characterized by FT-IR, melting points, TLC, X-Ray, DSC and 1H-NMR for starting material. These compounds were also screened for their antibacterial activists?

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Publication Date
Sun Dec 19 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Compounds Derived from Amoxicillin and Evaluation of its Biological Activity
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Amoxicillin 1 was treated with thiosemicarbazide and Phosphoryl chloride to obtain a new derivatives that contains 1,3,4-thiadiazole moiety 2. Schiff bases compounds were synthesized by the reaction of compound 2 with different aldehydes such as benzaldehyde and some substituted Benzaldehyde; p-hydroy, p-Chloro, p-Nitro, p-Dimethylamino, p-Methyl, p-Methoxy, p-Ethoxy to give compounds 3a-h. The obtained compounds have tested towards gram -ve and gram +ve bacteria. The compound shows good to moderate result towards the bacteria.

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