Malaria remains a major global health challenge, highlighting the need for effective antimalarial agents. In this research, four biologically active hydrazone ligands (1–4) and their sixteen transition metal complexes incorporating Co(II), Ni(II), Cu(II), and Zn(II) ions (5–20) were synthesized. The synthesized compounds were characterized using various spectroscopic and analytical techniques. The results showed that the ligands bind to the respective metal ions in an octahedral geometry via the azomethine nitrogen, enolic oxygen, and water oxygen atoms. Biological potential was determined using antimalarial microassays, antimicrobial dilution tests, and DPPH-based antioxidant analysis. The complexes of Cu(II) (7, 19) and Zn(II) (8, 20) revealed potent inhibitory effects against P. falciparum (3D7 strain), with IC50 values ranging from 0.64 to 0.72 µg/mL, and possessed considerable antimicrobial activities similar to ciprofloxacin and fluconazole (MIC = 0.0068 and 0.0159 μmol/mL). Moreover, the compounds Cu(II) (15) and Zn(II) (16) exhibited robust antioxidant activity, with IC50 values of 3.50 ± 0.06 and 3.55 ± 0.06 µM, respectively. To validate the in vitro antimalarial activity results, molecular docking was performed to evaluate the most active ligand (1) and its metal complexes (5–8) against P. falciparum lactate dehydrogenase (PDB ID: 1U5A). The docking results revealed a binding energy of − 7.07 and − 11.9 kcal/mol for ligand (1) and its complex Cu(II) (7). ADMET and PASS analysis also supported the experimental observations, confirming favorable pharmacokinetic profiles and drug-likeness. The results indicate that the synthesized metal complexes have potential as dual-functional drug candidates.

ABSTRACT Chalcones are versatile scaffolds with broad pharmacological relevance, particularly as anti‐inflammatory and anti‐malarial agents. In the current investigation, a series of (3‐arylediene‐1‐phenyl‐1 H ‐pyrazol‐4‐yl)acryloyl‐4‐hydroxy‐6‐methyl‐2 H ‐pyran‐2‐one analogs/1,3‐diarylprop‐2‐en‐1‐ones were successfully synthesized, leveraging dehydroacetic acid (DHA) as the precursor molecule. The choice of DHA is strategic as it is a bioactive and highly versatile scaffold bearing a 4‐hydroxy‐6‐methyl‐2 H ‐pyran‐2‐one moiety, which enhances structural diversity and provides multiple reactive sites for functionalization. Its inherent anti‐microbial, anti‐inflammatory, and anti‐malarial potential offers an added advantage over conventional precursors, thereby increasing the likelihood of generating pharmacologically active chalcone hybrids. The synthetic protocol employed in this study involved the implementation of a Claisen condensation reaction, wherein DHA was reacted with formyl pyrazole to afford the corresponding chalcones, with yields ranging from moderate to good. The synthesized compounds were subjected to a rigorous characterization protocol, involving a battery of analytical techniques, including 1 H‐NMR, 13 C‐NMR, FT‐IR, and HRMS analyses. Biological evaluation focused on anti‐malarial and anti‐inflammatory activities, while molecular docking (PyRx 0.8) was performed to explore binding interactions with cyclooxygenase‐2 (COX‐2; PDB ID: 3LN1) and enoyl‐acyl‐carrier‐protein reductase (EACPR; PDB ID: 1NHG). Notably, compound 3c emerged as the most potent one within the synthesized series, exhibiting remarkable anti‐inflammatory and anti‐malarial potency, as evidenced by its IC 50 values of 7.05 ± 0.17 µM and 0.95 ± 0.06 µM, respectively. Docking studies revealed strong binding affinities and favorable molecular interactions, supporting the observed bioactivities. This study highlights chalcone–pyrazole hybrids as promising therapeutic scaffolds. In particular, compound 3c emerges as a compelling lead candidate for further optimization and preclinical investigation as a dual‐action agent against malaria and inflammation.

Chalcones are versatile scaffolds with broad pharmacological relevance, particularly as anti-inflammatory and anti-malarial agents. In the current investigation, a series of (3-arylediene-1-phenyl-1H-pyrazol-4-yl)acryloyl-4-hydroxy-6-methyl-2H-pyran-2-one analogs/1,3-diarylprop-2-en-1-ones were successfully synthesized, leveraging dehydroacetic acid (DHA) as the precursor molecule. The choice of DHA is strategic as it is a bioactive and highly versatile scaffold bearing a 4-hydroxy-6-methyl-2H-pyran-2-one moiety, which enhances structural diversity and provides multiple reactive sites for functionalization. Its inherent anti-microbial, anti-inflammatory, and anti-malarial potential offers an added advantage over conventional precursors, thereby increasing the likelihood of generating pharmacologically active chalcone hybrids. The synthetic protocol employed in this study involved the implementation of a Claisen condensation reaction, wherein DHA was reacted with formyl pyrazole to afford the corresponding chalcones, with yields ranging from moderate to good. The synthesized compounds were subjected to a rigorous characterization protocol, involving a battery of analytical techniques, including 1H-NMR, 13C-NMR, FT-IR, and HRMS analyses. Biological evaluation focused on anti-malarial and anti-inflammatory activities, while molecular docking (PyRx 0.8) was performed to explore binding interactions with cyclooxygenase-2 (COX-2; PDB ID: 3LN1) and enoyl-acyl-carrier-protein reductase (EACPR; PDB ID: 1NHG). Notably, compound 3c emerged as the most potent one within the synthesized series, exhibiting remarkable anti-inflammatory and anti-malarial potency, as evidenced by its IC50 values of 7.05 ± 0.17 µM and 0.95 ± 0.06 µM, respectively. Docking studies revealed strong binding affinities and favorable molecular interactions, supporting the observed bioactivities. This study highlights chalcone-pyrazole hybrids as promising therapeutic scaffolds. In particular, compound 3c emerges as a compelling lead candidate for further optimization and preclinical investigation as a dual-action agent against malaria and inflammation.

Malaria remains a major global health threat, particularly in low-resource areas. To identify effective therapeutic agents, this study reports the synthesis of twelve novel transition metal complexes of Cu(II), Zn(II), Co(II), and Ni(II) using metal chlorides and Schiff base ligands which were formed via condensation between 2-amino-4-methylbenzothiazole and salicylaldehyde derivatives. The synthesized compounds were analyzed using several spectroscopic and physico-chemical techniques. These analyses confirmed that metal chelates exhibit octahedral geometry, involving coordination through phenolic oxygen, azomethine nitrogen, and aqua oxygen atoms. Serial dilution and micro-assay methods were used to study in vitro antimicrobial and antimalarial activities, showing that metal complexes are more potent than parent ligand due to chelation. Complexes 4, 5, and 8, which achieved MIC values of 0.0043-0.0044 & micro;mol/mL, indicating strong antimicrobial action. Among synthesized compounds, Co(II) and Ni(II) complexes 14 and 15 were the most potent antimalarial agents achieving low IC50 values of 0.65 +/- 0.026 & micro;M and 0.66 +/- 0.028 & micro;M, respectively. Further, molecular docking analysis demonstrated that complexes 14 and 15, showing binding energies of -10.1 and -10.4 kcal/mol, respectively, which aligns with their observed antimalarial efficacy. Integrated experimental and computational analyses highlight favorable drug-like properties of compounds, supporting their continued investigation as therapeutic candidates.

Twelve Co(II), Ni(II), Cu(II), and Zn(II) complexes were synthesized utilizing salicylaldehyde derivatives and 2,3,4-trifluoroaniline to test their efficacy as therapeutic agents for malaria. This initiative was prompted by the ongoing global threat of infectious illnesses. Comprehensive physicochemical and spectral investigations revealed their crystalline/amorphous nature, remarkable heat stability, and predominantly distorted octahedral geometry coordinating through the azomethine nitrogen, phenolic oxygen, and two water molecules. All synthesized complexes displayed significant antimalarial activity, the complexes (4), (6), and (11) demonstrating the best efficacy according to biological studies. The Cu(II) complex (6) displayed improved inhibition, with an IC₅₀ value of 0.66 ± 0.065 μg/mL. Complexes (4), (5), (10), and (11) displayed the highest activity in antimicrobial screening, with minimum inhibitory concentration values against diverse bacterial strains ranging from 0.0076 to 0.0180 μmol/mL. Supplementary in silico analyses, covering density functional theory (DFT), molecular electrostatic potential (MESP), molecular docking, and ADMET predictions, corroborated the experimental results. The ligand HL1(1) and its related metal complexes (4–7) demonstrated high binding affinities and favorable electrical properties. The potent contender was the Cu(II) complex (6), which displayed favorable in silico safety profile, optimal binding strength, and remarkable reactivity properties. The ADMET analysis indicated favorable pharmacokinetic properties and a predicted non-carcinogenic profile, supporting its potential as a candidate for further investigation as an antimalarial and multifunctional therapeutic agent.

Tuberculosis (TB) remains a chronic infectious disease of global concern, primarily caused by Mycobacterium tuberculosis. Despite the extensive use of potent drugs like rifampicin, isoniazid (INH), ethionamide, streptomycin, pyrazinamide, and ethambutol, effective disease control has eluded us for nearly fifty years. This persistent challenge is largely attributed to improper treatment protocols and an incomplete understanding of the disease, which have inadvertently led to the emergence of drug-resistant strains. In latest years, transition metal complexes have gained prominence in drug development due to their significant biological activity. Notably, Schiff base ligands, known for their versatile coordination Chemistry and biological properties, have shown promising potential in combating M. tuberculosis. This review provided a comprehensive overview of the advancements made from 2015 to 2025 in the growth of anti-tuberculosis agents. It focuses on the anti-tubercular activities of Schiff bases/thiosemicarbazone/hydrazone/heterocyclic based ligands along with their transition metal complexes including V(II), V(V), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) highlighting their potential in the ongoing battle against TB. It is anticipated that this review will guide researchers in exploring new perspectives for the rational design of more potent and less toxic transition metal-based drugs, advancing the development of anti-TB therapies.

Growing drug resistance has prompted continued interest in new chemical scaffolds with biological potential. Herein, we report a series of organyltellurium(IV) complexes, HMeF4AP(TeCl4), HMeF4AP(R1TeCl3), and HMeF4AP(R2TeCl2), based on an underexplored Schiff base ligand (HMeF4AP) derived from 5-hydroxymethylfurfural and 4-aminophenol, obtained in 68-84% yields. The ligand structure was confirmed by single-crystal X-ray diffraction, revealing a monoclinic system and bidentate (NO) coordination, while spectroscopic and thermal analyses supported an octahedral geometry around Te(IV). The complexes showed measurable in vitro biological activity; complex 4d exhibited the most potent antioxidant activity (IC50 ≈ 2.72 μM), whereas 4e and 4f displayed strong antimicrobial and antitubercular activity. DFT calculations analyzed electronic properties and structure-activity trends, molecular docking explored microbial target interactions, and ADMET studies confirmed favorable drug-likeness and pharmacokinetic behavior. Overall, these results highlight organyltellurium Schiff base systems as chemically stable bioactive scaffolds, warranting further investigation, and support their relevance for future medicinal chemistry studies.

Motivated by the promising pharmaceutical potential of organotin(IV) compounds, a novel class of twelve diorganotin(IV) complexes (5–16) was prepared by employing four Schiff base ligands (1–4), obtained via the condensation of 4-ethoxybenzhydrazide with substituted salicylaldehydes. The Schiff base ligands and their corresponding diorganotin(IV) complexes were thoroughly characterized through a combination of spectroscopic and physicochemical techniques, including mass spectrometry, XRD, NMR spectroscopy (1H, 13C and 119Sn), molar conductance measurements, and FT-IR spectroscopy. The spectroscopic data demonstrated that the Schiff base ligands act as tridentate donors, coordinating to the tin centre via ONO donor sites, which is consistent with the formation of pentacoordinated structures in the organotin(IV) complexes. XRD analysis of compounds (3) and (13) indicated their crystalline nature. In vitro antimalarial activity against Plasmodium falciparum was evaluated using a microassay protocol, which revealed that the diorganotin(IV) complexes exhibited superior activity compared to the corresponding hydrazone ligands. Complexes (7) and (13) exhibited the highest potency, with IC₅₀ value 0.64 μg/mL. Broth dilution method was used for the evaluation of antimicrobial activity of the synthesized compounds against four bacterial and two fungal strains taking ciprofloxacin and nystatin as reference standard drugs. With minimum inhibitory concentration (MIC) values of 0.0997 μmol/mL, complex (13) showed the strongest action against the strains under consideration among the studied compounds. To support the experimental findings, a molecular docking study was conducted on the most potent ligand (3) and its corresponding complexes (11), (12), and (13) against Plasmodium falciparum lactate dehydrogenase. The binding energies obtained from the molecular docking analysis − 7.2 kcal/mol for the free ligand (3) and − 7.7, − 8.1, and − 8.6 kcal/mol for complexes (11), (12), and (13), respectively are in agreement with the experimentally observed biological results. All these findings suggested that the diorganotin(IV) complexes represent promising candidates that warrant further investigation in the context of drug development. Organotin(IV) complexes derived from Schiff base ligands have been synthesized and investigated efficiently. Computational studies, including DFT and molecular docking studies were carried out for the synthesized compounds. Furthermore, the biological potential of the designed compounds, antimicrobial and antimalarial activities were successfully assessed.

Resistance to conventional antimalarial remains a major challenge, and hydrazone-based metal chelates offer a promising strategy due to their flexibility, redox behavior, and improved pharmacological efficacy. Hydrazone ligands (1-20) were synthesized from ethylcarbazate and salicylaldehyde derivatives and subsequently coordinated with Co(II), Ni(II), Cu(II), and Zn(II) metals. The compounds were structurally characterized through NMR (1H and 13C), mass spectrometry, fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis), scanning electron microscopy, electron spin resonance, powder x-ray diffraction (PXRD), thermogravimetric analysis (TGA), and conductivity studies, revealing an octahedral geometry. Biological activity of the synthesized compounds was analyzed for antimalarial, antioxidant, and antimicrobial properties employing microassay, DPPH radical scavenging and serial dilution method, respectively. In vitro screening of the synthesized compounds for antimalarial and antimicrobial activities revealed that compounds (15) and (16) were most active, demonstrating superior IC50 values 0.066-0.067 µg/mL against P. falciparum and (MIC values of 0.0332-0.0408 μmol/mL against bacterial strain and 0.0087 μmol/mL against fungal strain, respectively. The antioxidant assessments showed that complexes (17), (19), and (20) were the most effective in attenuating oxidative stress, as indicated by their minimal IC50 values (3.1 ± 0.026 μM-4.2 ± 0.0004 μM). Molecular docking supported the bioactivity, showing higher binding affinities for complexes (15) and (16). The compound's oral drug-like structure was confirmed by absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis.

Novel imidazo[2,1-b] thiazole-conjugated trans-2,3-dihydrofuran analogues were successfully synthesized through an efficient one-pot multicomponent cyclization strategy involving imidazo[2,1-b] thiazole-5carbaldehyde, dimedone, and phenacyl bromide. The reaction was carried out in acetonitrile using pyridine as the catalyst and triethylamine as the base, affording the desired hybrid derivatives in good to excellent yields under mild reaction conditions. The structures of the synthesized compounds were comprehensively characterized by 1H and 13C NMR nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and infrared (IR) spectroscopy. The synthesized derivatives (4a-4i) were subsequently screened for their anti-oxidant and anti-inflammatory activities. All compounds demonstrated appreciable DPPH radical-scavenging activity, exhibiting percentage inhibition values in the range of 43.5-53.6% at the highest tested concentration (200 mu g/ mL). Among the evaluated compounds, derivative 4a, bearing dichloro substituents on the aromatic rings, exhibited remarkable anti-inflammatory potential with 95.05% inhibition, surpassing the activity of the reference drug celecoxib (81.66%). Furthermore, molecular docking investigations were performed to explore the binding interactions of the synthesized compounds with the target proteins, namely PDB ID: 1N3U and cyclooxygenase-2 (COX-2; PDB ID: 3LN1). The docking analyses revealed favorable binding affinities and significant molecular interactions within the active sites of the target proteins, providing valuable mechanistic insights into their biological activities. These findings offer a rational framework for the future design and optimization of imidazo[2,1-b] thiazole-based hybrids as promising therapeutic candidates.

In our current work, we synthesized novel N'-(3-ethoxy-2-hydroxybenzylidene)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbohydrazonic acid (H2L1), N'-(5-chloro-2-hydroxybenzylidene)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbohydrazonic acid (H2L2), N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbohydrazonic acid (H2L3) and their 12 new diorganotin(IV) complexes (4-15) synthesized by refluxing ligands with diorganotin(IV) dichlorides in the presence of triethylamine. Synthesized ligands and their respective complexes were characterized by multinuclear (1H, 13C, and 119Sn) NMR, IR, and HRMS techniques. Characterization studies show that ligands coordinated in a tridentate ONO manner. The antimicrobial (antibacterial and antifungal) and antioxidant potential of synthesized compounds were measured, and all exhibited moderate to significant activity. Complex 15 with MIC = 0.0080 & micro;mol/mL exhibited the highest potential against antimicrobial and complex 11 with IC50 = 5.9 & micro;mol/mL exhibited the highest potential against antioxidant efficacy. The theoretical calculations, like DFT and docking, were carried out to calculate electron affinity, electron negativity, chemical potential, and energy gap, and so on.

In this study, hydrazine ligands were synthesized from thiophene-2-carboxylic acid/benzo[b]thiophene-2-carboxylic acid hydrazides and 1,3-diphenyl-1H-pyrazole-4-carbaldehyde, along with their Co(II), Ni(II), Cu(II), and Zn(II) complexes. The synthesized compounds were thoroughly characterized and originally evaluated for their anticancer and antimicrobial potentials. Building on these findings, the compounds were evaluated against A549 and DU145 cancer cells, the IMR-90 cell line, and clinically relevant microbial strains. Among them, the Cu(II) and Zn(II) complexes (9, 10) emerged as most active, with the Cu(II) complex (9) showing pronounced anticancer efficacy against both cancer cell lines while maintaining lower sensitivity toward IMR-90 cells. Remarkably, the Cu(II) (9) and Zn(II) (6, 10) complexes exhibited outstanding antimicrobial activity, with MIC values (0.0052-0.0104 µmol/mL) comparable to those of established reference drugs, underscoring their strong therapeutic potential. Molecular docking supported the observed bioactivities, with compound (9) showing strong binding to the 4ZXT protein (-9.98 kcal/mol). Similarly, compound (10) revealed favorable binding with target protein, yielding docking scores of -9.43 kcal/mol. These interactions confirm the compounds' strong biological affinity and therapeutic potential. ADMET results indicate favorable pharmacokinetics, supporting their drug-likeness. Their broad bioactivity provides a solid basis for future clinical studies and novel drug development.

The increasing resistance and side effects associated with chloroquine (CQ), a classical antimalarial agent, necessitate novel strategies to enhance its efficacy and safety. Through the deliberate combination of distinct pharmacophoric moieties, including a bioactive metal centre and a bioactive organic ligand, hybrid multifunctional compounds can be developed with enhanced therapeutic potential. Metallic nanoparticles, particularly zinc oxide nanoparticles/nanoclusters (ZnONPs), have demonstrated promising activity against infectious organisms. In this study, we developed and characterized a chloroquine-loaded zinc oxide nanoparticle complex (CQ-ZnONPs/CQ-Zn3O3) to synergistically enhance the bioactivities of CQ and ZnONPs. The complexation of CQ with crystalline ZnONPs (size <30 nm) occurs primarily through coordination between the quinoline nitrogen of CQ and three ZnO clusters. HR-TEM analysis revealed that the synthesized CQ-ZnONPs possessed an average particle size of approximately 11 nm. This is the first report of a CQ-ZnONPs/CQ-Zn3O3 complex in which (ZnO)3 nanoclusters were successfully conjugated with CQ. The complex was confirmed using various analytical techniques, including 1H NMR, FT-IR, zeta potential, BET, and mass spectrometry, along with morphological and structural characterization by XRD, SEM-EDAX, and HR-TEM, demonstrating enhanced biological efficacy. The developed complex acts as a multitargeted therapeutic system with improved functional properties. It exhibited excellent cytocompatibility in Vero cells, reduced oxidative stress, enhanced total antioxidant capacity, and potent anti-inflammatory activity as assessed by the BSA denaturation assay. Molecular docking studies revealed high binding affinity toward fibronectin-binding proteins (FBP), suggesting inhibition of bacterial adhesion and invasion. The formulation demonstrated antibacterial activity against Gram-positive Streptococcus equi possessing FBP, as well as against Gram-negative Escherichia coli. Furthermore, the formulation exhibited significant antimalarial efficacy as determined by the modified Rieckmann assay. The combined antimicrobial, anti-inflammatory, antioxidant, and antiparasitic properties highlight CQ-ZnONPs as a promising multifunctional nanoplatform for infectious disease management.

In the quest of compounds with potent antimicrobial and antioxidant properties, we conducted a comprehensive investigation involving four hydrazone ligands [H2L1-4] (1-4) and their respective sixteen organotin(IV) complexes (5-20) with general formula R '' 2SnL1-4 [R '' = Me, Et, Bu, Ph]. Various spectroscopic and physicochemical studies were employed for the thorough characterization of the synthesized compounds, which demonstrated the tridentate chelation of ligands via ONO donor domains by O-phenolic, N-azomethine and O-enolic atoms displaying pentacoordinated geometry. Further, the compounds were subjected to bioactivity assays by targeting their in vitro antioxidant and antimicrobial studies. Complex 8 [Ph2SnL1], 12 [Ph2SnL2], 16 [Ph2SnL3], 19 [Bu2SnL4] and 20 [Ph2SnL4] emerged as particularly noteworthy antimicrobials, exhibiting a higher level of inhibition having minimum inhibition concentration (MIC) value in the range of 0.0042-0.0095 mu mol/mL. Among them, complex 20 exhibited superior activity with MIC values of 0.0042 mu mol/mL against C. albicans and S. aureus, surpassing the standard drugs ciprofloxacin (0.0047 mu mol/mL) and fluconazole (0.0051 mu mol/mL). Additionally, all the compounds showed notable radical scavenging activity, and the activity of complexes increases in the order Ph2SnL1-4 (1.93-3.68 mu M) > Bu2SnL1-4 (2.26-4.15 mu M) > Et2SnL1-4 (2.91-4.97 mu M) > Me2SnL1-4 (3.49-5.10 mu M) (DPPH assay). Furthermore, In silico studies including Molecular docking, Density Functional Theory (DFT), Molecular Electrostatic Potential (MESP), Absorption, Distribution, Metabolism, Excretion and Toxicity ADMET) analysis highlighted the significance of highly potent antimicrobial compounds (4, 17-20) as potential drug candidates. Each compound exhibited binding affinity with protein binding site, including carbon-hydrogen bonds, conventional hydrogen bonds, alkyl interactions and pi-alkyl interactions. Compound 20 exhibited a superior docking score of -137.644 kcal/mol at the active site of C. albicans (PDB ID: 4HOE). The binding energy of the compounds followed the order: 20 (-11.6577 eV) < 19 (-11.3193 eV) < 18 (-9.23989 eV) < 17 (-8.23386 eV) < 4 (-7.01131 eV) and coincided well with the findings of experimental research. In summary, this comprehensive research underscores the substantial biological activity of the synthesized compounds and their promising potential for future applications in drug development.

ABSTRACTIn the search of antiplasmodium agents, the hydrazone ligands, that is, (2‐hydroxy‐5‐nitrobenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L1)/(3,5‐dichloro‐2‐hydroxybenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L2) and their Co(II), Ni(II), Cu(II), and Zn(II) metal complexes were synthesized. All the compounds were well characterized by wide range of spectral and physical techniques, that is, FT‐IR, 1H NMR, 13C NMR, ESR, mass spectrometry, UV‐Vis, XRD, SEM‐EDAX, molecular conductivity, and thermal studies (TG‐DTA). The coordination by O‐phenolic, O‐enolic, and N‐azomethine donor atoms and three aqua ligands to metal(II) ions was confirmed by various physicochemical techniques, affirming the octahedral geometry of the metal complexes. Biological evaluation of the synthesized compounds involved assessing by their antiplasmodium potency utilizing microassay and antimicrobial activities using serial dilution technique. The Cu(II) (5, 6) and Zn(II) (9, 10) metal complexes significantly inhibited the growth of parasitic ailments caused by Plasmodium falciparum 3D7 strain and also exhibited remarkable antimicrobial effectiveness against diseases caused by microbes comparable with the standard drugs (ciprofloxacin and fluconazole). Moreover, theoretical study including molecular docking was employed utilizing 3,5‐dihydroxy‐2‐naphthoic acid (PDB:1U5A) P. falciparum protein receptor to validate the antiplasmodium effectiveness of the most potent H2L1 hydrazone ligand (1) and their complexes (3–6). This analysis indicated that the docked compounds could serve as a promising drug candidate for malaria. whereas the ADMET profiling authenticated the drug‐like features of compounds 1 and 3–6. Thus, this research provides fresh perspectives for in vivo study of the compounds with minor developments.

[This retracts the article DOI: 10.1016/j.heliyon.2024.e33150.].

The incidence of infectious ailments is increasing rapidly globally, causing a high rate of mortality and morbidity. In pursuit of new and effective anti-infectious agents, this research presents the synthesis of eight diorganotin(IV) complexes (3-10), derived from 1-naphthyl thiourea and ketone derivatives. Comprehensive structural analysis, employing FT-IR, NMR (1H, 13C, and 119Sn), SEM-EDAX, TGA, P-XRD and mass spectrometry, demonstrated that the ligands chelated with diorganotin(IV) ions through O-, S- and N-donor sites adopted a penta-coordinated geometry. Biological assays showed that the complexes had enhanced bio-efficacy relative to their corresponding ligands, with activity ranked in the order of Ph2SnL1-2 > Bu2SnL1-2 > Et2SnL1-2 > Me2SnL1-2. Notably, complexes 6 (Ph2SnL1) and 10 (Ph2SnL2) exhibited the highest malaria and oxidant controlling properties, with IC50 values ranging from 0.83 ± 0.08 to 0.95 ± 0.15 μM and 2.82 ± 0.03 to 3.09 ± 0.01 μM, respectively, comparable to their standard agents. The cytotoxicity evaluation against Vero cells also showed that complex 6 (Ph2SnL1) had the lowest toxicity (21.96% ± 0.09%) at a concentration of 3.12 μg mL-1. Moreover, the molecular docking study revealed its lowest binding score of -9.7 kcal mol-1 and significant hydrophobic interactions with key residues against 1U5A protein, demonstrating its higher bio-efficacy compared to ligand 1 (H2L1). Also, theoretical and computational studies, along with ADMET Lab 2.0 evaluation, highlighted the bioactivity of complex 6 (Ph2SnL1), suggesting its potential application in the medicinal sector due to its compliance with Lipinski's Rule of Five and strong pharmacokinetic properties, including oral bioavailability, permeability, and clearance, comparable to standard drugs.

Malaria, an ancient and persistent global health threat, continues to afflict millions, particularly in resource-limited regions with vulnerable populations. Despite notable progress in antimalarial strategies, the emergence of drug resistance underscores the urgent need for novel therapeutic agents. In this context, transition metal chelates derived from hydrazone ligands have shown promise due to their enhanced biological activity. Two hydrazone ligands were synthesized from 5-bromovanillin and benzohydrazide (1–2), along with their Co(II), Ni(II), Cu(II), and Zn(II) complexes (3–10). The synthesized compounds were characterized using spectroscopic and physical methods, confirming the octahedral geometry of the metal chelates with a 1:1 molar ratio by coordination through the Oenolic, Nazomethine, and Owater molecules. The biological activities such as antimalarial, antimicrobial, and antioxidant studies were evaluated using micro-assay, serial dilution, and DPPH methods, respectively. Additionally, molecular docking against PDB ID: 1U5A and ADMET analysis were conducted to assess binding affinity and drug-like properties. Biological evaluation revealed that the metal chelates exhibited superior activity compared to the free ligands. Among them, the Cu(II) and Zn(II) complexes (9, 10) displayed the highest antimalarial potency, with IC50 values of 0.87 ± 0.045 and 0.91 ± 0.027 µM, respectively. The same complexes also showed significant antioxidant activity, with IC50 values of 6.2 ± 0.037 and 6.4 ± 0.056 µM. Complexes (5, 6, 9, and 10) exhibited remarkable antimicrobial activity, with MIC values ranging from 0.0075 to 0.0158 µmol/mL. Molecular docking results indicated strong binding affinities of complexes 9 and 10, with binding energies of -9.7 and − 9.8 kcal/mol, respectively, corroborating their experimental antimalarial efficacy. This study highlights the potential of vanillin-derived hydrazone metal chelates, particularly Cu(II) and Zn(II) complexes, as promising candidates for combating malaria, microbial infections, and oxidative stress. The combined experimental and computational results, including ADMET analysis, suggest that these complexes possess favorable drug-like properties and warrant further investigation as potential therapeutic agents.

In the search for new therapeutic agents, a variety of diorganotin (IV) complexes were synthesized from Schiff base ligands (H2L1-H2L2) derived from 2-amino-4,6-dichloro-5-methylphenol and 5-nitrosalicylaldehyde/5-chlorosalicylaldehyde. Structural characterization was performed using various analytical and physical techniques. Spectroscopic data confirmed that the ligands coordinate to the diorganotin (IV) ion via O- and N-donor sites in an iminol configuration, indicating a pentacoordinated stereochemistry. TGA studies showed stability up to 120 degrees C, and low conductance suggested nonelectrolytic nature. Bioactivity screening included the alamar blue assay for antituberculosis activity, serial dilutions for antimicrobial testing, and the bovine serum albumin technique for anti-inflammatory evaluation. Notably, Complex 6 [Ph2SnL1] displayed the highest efficacy against tuberculosis (MIC: 0.0102 +/- 0.0017 mu mol/mL) and inflammation (IC50:7.9437 +/- 0.02 mu M) dysfunctions, which is comparable to standard drugs. Moreover, the metal complexes, particularly Complexes 6 and 10, exhibited the most promising antimicrobial activity with 0.0051-0.0052 mu mol/mL MIC values. The efficacy pattern was Ph2SnL1-2 > Bu2SnL1-2 > Et2SnL1-2 > Me2SnL1-2. Evaluation of the ADMET profile elucidated the low toxicity levels and drug likeness properties of these compounds, highlighting their potential as promising therapeutic agents.

AIM:The aim of this study was to synthesize novel pyridine conjugates incorporating dehydroacetic acid via the Krohnke reaction and to evaluate their potential as anti-cancer agents. Materials & methods: The Krohnke reaction has previously been reported using acetic acid as the solvent, here we employed ethanol as the reaction medium. The trisubstituted pyridine derivatives were synthesized via a multistep procedure that involved the reaction of pyridinium bromide salts with chalcone derivatives of dehydroacetic acid. The synthesized hybrids were comprehensively characterized using a range of analytical techniques, including Nuclear Magnetic Resonance (NMR) spectroscopy, Fourier Transform Infrared (FT-IR) spectroscopy, and Mass Spectrometry (MS). RESULTS:These compounds were subjected to in vitro evaluation of their anti-cancer potential against MCF-7 (human breast cancer) and A-549 (human lung cancer) cell lines. The anti-cancer screening results indicate that the synthesized conjugates exhibit potent activity against MCF-7 cells and demonstrate moderate activity against A-549 cell lines. CONCLUSION:The analysis indicates a binding energy of -9.3 kcal/mol for the 7a derivative, which is closely comparable to that of the standard drug, which exhibits a binding energy of -9.9 kcal/mol.