Exploring antimalarial and antioxidant properties of hydrazone ligands and their transition metal complexes: Insights through molecular docking and ADMET studies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 168, С. 112917 - 112917

Опубликована: Июль 27, 2024

Язык: Английский

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Unveiling Anti‐Malarial, Antimicrobial, Antioxidant Efficiency and Molecular Docking Study of Synthesized Transition Metal Complexes Derived From Heterocyclic Schiff Base Ligands

Chemistry - An Asian Journal, Год журнала: 2024, Номер unknown

Опубликована: Июль 23, 2024

Malaria, a persistent and ancient adversary, continues to impact vast regions worldwide, afflicting millions severely affecting human health well-being. Recently, despite significant progress in combating this parasitic disease, malaria remains major global concern, especially areas with limited resources vulnerable populations. Consequently, identifying developing effective agents combat its associated dysfunctions is essential therefore the two new Schiff base ligands incorporated Co(II), Ni(II), Cu(II) Zn(II) ions were synthesized thoroughly characterized. The compounds assessed for vitro anti-malarial antimicrobial efficacy, (9, 10) demonstrated highest potential IC

Язык: Английский

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Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Applied Organometallic Chemistry, Год журнала: 2024, Номер 39(1)

Опубликована: Дек. 19, 2024

ABSTRACT In our previous study, Schiff base ( 1 ) complexes derived from 2,3‐diaminophenazine and metal ions Co(II) 2 ), Ni(II) 3 Cu(II) 4 Cd(II) 5 were synthesized characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The exhibited notable reductions in cancer cell viability, with IC 50 values of 0.531 μM Ni(II), 0.630 Cu(II), 0.655 Co(II), comparable the standard drug enzalutamide. complex showed highest efficacy, while displayed lowest (IC = 0.648 μM). presence phenazine ring these enhances DNA binding, contributing to effects. HOMO‐LUMO calculations revealed energy gaps ranging 2.525 3.294 eV, indicating varying reactivity potential for interactions. Molecular docking studies that compound binding affinity (−9.19 kcal/mol) cancer‐related receptor, hydrogen bond dynamics simulations over 100 ns demonstrated stable RMSD below 1.5 Å, RMSF analysis provided insights into protein flexibility. ADMET favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB 0.64), human intestinal (68.47%–88.79%). No inhibition CYP2D6 was observed, suggesting low risk drug–drug These base‐metal show promising activity profiles, as therapeutic agents treatment.

Язык: Английский

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Synthesis and Structural Characterization of Four Bidentate Ortho‐Hydroxy Schiff Bases and Their Copper (II) Complexes: Evaluation of Biological Activities, Antioxidant Power, and Molecular Docking Studies

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(2)

Опубликована: Янв. 12, 2025

ABSTRACT Four ortho‐hydroxy aromatic bidentate Schiff bases were synthesized along with the corresponding copper (II) complexes and characterized by various analytical methods. The spatial configurations of metal suggested in light results obtained. Antibacterial evaluations revealed that ligands more active than their Cu(II) complexes. study antifungal activity showed fungus Candida albicans was inhibited (HL 3 HL 4 ) (IZ = 25 mm). According to evaluation antioxidant potency DPPH method, only ligand demonstrated a comparatively low ability scavenge free radicals compared ascorbic acid reference. Using AutoDock 4.2 program, molecular docking investigations conducted aim predicting structure–activity relationship for antibacterial qualities. sites receptor proteins, evaluated assays. A good correlation found between experimental data.

Язык: Английский

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Exploring the Antiplasmodial and Antimicrobial Potential of Transition Metal(II) Complexes Bearing Hydrazone Ligands: Insights From Molecular Docking and ADMET Studies

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(2)

Опубликована: Янв. 19, 2025

ABSTRACT In the search of antiplasmodium agents, hydrazone ligands, that is, (2‐hydroxy‐5‐nitrobenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H 2 L 1 ) /(3,5‐dichloro‐2‐hydroxybenzylidene)benzo[b]thiophene‐2‐carbohydrazone and their Co(II), Ni(II), Cu(II), Zn(II) metal complexes were synthesized. All compounds well characterized by wide range spectral physical techniques, FT‐IR, H NMR, 13 C ESR, mass spectrometry, UV‐Vis, XRD, SEM‐EDAX, molecular conductivity, thermal studies (TG‐DTA). The coordination O‐phenolic, O‐enolic, N‐azomethine donor atoms three aqua ligands to metal(II) ions was confirmed various physicochemical affirming octahedral geometry complexes. Biological evaluation synthesized involved assessing potency utilizing microassay antimicrobial activities using serial dilution technique. Cu(II) ( 5 , 6 9 10 significantly inhibited growth parasitic ailments caused Plasmodium falciparum 3D7 strain also exhibited remarkable effectiveness against diseases microbes comparable with standard drugs (ciprofloxacin fluconazole). Moreover, theoretical study including docking employed 3,5‐dihydroxy‐2‐naphthoic acid PDB:1U5A P. protein receptor validate most potent ligand 3 – ). This analysis indicated docked could serve as a promising drug candidate for malaria. whereas ADMET profiling authenticated drug‐like features . Thus, this research provides fresh perspectives in vivo minor developments.

Язык: Английский

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Synthesis, Biological Evaluation, and Computational Insights of Organyltellurium(IV) Complexes With 5‐Substituted Furan Ligand

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 20, 2025

ABSTRACT Organyltellurium(IV) complexes have attracted significant attention due to their structural versatility and promising biological applications. In this study, a series of novel organyltellurium(IV) with 5‐substituted furan‐based ligands were designed, synthesized, evaluated for antioxidant, antimicrobial, anti‐inflammatory properties. The synthesized compounds characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1 H‐NMR, 13 C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction thermal analyses which states that the bidentate Schiff base ligand (MeF4AP) coordinated via oxygen nitrogen atom tellurium giving hexa‐coordinated tellurium(IV) complexes. silico studies, including molecular docking, density functional theory (DFT) calculations, MESP ADME profiling provided insights into stability, electronic properties, pharmacokinetic potential. DPPH BSA assays revealed 3c (IC₅₀ = 4.95 ± 0.02 μM), 3b 7.12 0.07 μM 3f 4.14 0.11 μM) exhibited highest antioxidant activity compared ligand. Notably, complex MIC 0.20 mg/mL against Candida albicans nearly twice as potent standard drug griseofulvin (MIC 0.50 mg/mL). FMO studies supports more bioactivity base. displayed most reactive regions. strong correlation between computational predictions in vitro results highlights potential these multifunctional therapeutic candidates pave way further exploration biomedical

Язык: Английский

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Exploring the anti-colon cancer potential of febuxostat-based mixed metal complexes with 2,2′-bipyridine: MTT assay, toxicity evaluation, prediction profiles, and computational studies

Inorganic Chemistry Communications, Год журнала: 2025, Номер unknown, С. 114460 - 114460

Опубликована: Апрель 1, 2025

Язык: Английский

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A Robust In Vitro Anti‐tuberculosis, Antimicrobial, and Anti‐inflammatory Activities Based on Azomethine Chelates Incorporating Co(II), Ni (II), Cu(II), and Zn(II) Ions: Synthesis, Characterization, and Investigation of the Aspects of Docking Interaction

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(11)

Опубликована: Авг. 12, 2024

ABSTRACT In recent times, there has been a growing exploration of transition metal complexes as potential solutions for significant health challenges, including tuberculosis, microbes infection, and inflammation. Therefore, in our ongoing effort to identify biologically effective agents, Co(II), Ni(II), Cu(II), Zn(II) H 2 L 1 –H hydrazone ligands were synthesized. The structural features synthesized compounds recognized by employing several techniques such FT‐IR, NMR, 13 C powder x‐ray diffraction (XRD), UV‐Vis, ESR, TG‐DTA, mass spectrometry, molar conductance measurements. bonding via O phenolic , enolic N azomethine donor atoms the attachment three water molecules with ion form octahedral structure corroborated different spectroscopic techniques. anti‐tuberculosis, antimicrobial, anti‐inflammatory activities assessed using microplate alamar blue assay, serial dilution, bovine serum albumin (BSA) methods, respectively, highlighted more potency than ligands. Cu(II) (9 ) ( 10 exhibited excellent ability inhibit growth 37 R v strain Mycobacterium tuberculosis comparison standard drug streptomycin. 6 9 showed superb antimicrobial whereas 5 ability. vitro findings on antituberculosis activity reinforced molecular docking study, which become crucial component computational research utilizing enzyme Mtb Pks13 thioesterase domain M. . Additionally, this work, absorption–distribution–metabolism–excretion–toxicity (ADMET) study sparked compounds' drug‐like behavior.

Язык: Английский

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Exploration of newly synthesized transition metal(II) complexes for infectious diseases

Future Medicinal Chemistry, Год журнала: 2024, Номер unknown, С. 1 - 19

Опубликована: Сен. 19, 2024

In the annals of human history, infectious diseases significantly influencing collective well-being people worldwide. Consequently, to identify effective agents for ailments, octahedral Co(II), Ni(II), Cu(II), Zn(II) complexes 4-(3-methoxyphenyl)pyrimidin-2-amine and 2-methoxy-1-napthaldehyde based ligand were synthesized well characterized in current investigation.

Язык: Английский

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Integrating Schiff Base Ligands with Diorganotin(IV) Metal: Crystallographic Insights and Biological Potency against Malaria and Oxidative Stress

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140309 - 140309

Опубликована: Окт. 12, 2024

Язык: Английский

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