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In the 21st century, pathogenic deformities contribute significantly to global morbidity and mortality. Our research investigates the antimalarial, antimicrobial, and antioxidant activities of newly synthesized hydrazones and their organotin (IV) complexes, derived from 2‐benzoyl‐1H‐indene‐1,3(2H)‐dione and 2‐phenoxypropanehydrazide/2‐(2,4‐dichlorophenoxy)propanehydrazide. Structural confirmation was achieved through multinuclear nuclear magnetic resonance (NMR), UV–Vis, IR, HRMS, thermogravimetric analysis (TGA), and scanning electron microscopy (SEM)‐energy‐dispersive X‐ray analysis (EDAX), revealing tridentate coordination of ligands to the tin metal via imine nitrogen and two enolic oxygens, forming a pentacoordinated geometry. The SEM analysis revealed that hydrazone ligand (1) exhibits a rectangular bar‐like microstructure, whereas its complex (5) shows a rugged surface with distinct territorial patches. Compounds (5) [Bu2SnL1] and (6) [Ph2SnL1] stood out with significant bioactivity, with antimalarial IC50 values ranging from 0.54 ± 0.07 to 0.67 ± 0.06 μM and antioxidant IC50 values from 4.39 ± 0.02 to 4.67 ± 0.01 μM. Additionally, compounds (6) [Ph2SnL1] and (10) [Ph2SnL4] exhibited the highest antimicrobial activity, with MIC values ranging from 0.0045 to 0.0042 μmol/mL, respectively, comparable to standard drugs. Complementing the experimental data, in silico molecular docking studies were performed on the most effective ligand (1) [H2L1] and its phenyl complex (6) [Ph2SnL1] with Plasmodium falciparum lactate dehydrogenase, revealing binding energies of −6.0 and −6.9 kcal/mol, respectively, and corroborating the experimental findings. Further, comprehensive absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed on each compound to gauge their suitability as drug candidates and potential for toxicity. [ABSTRACT FROM AUTHOR]

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), and Zn(II) metal complexes of H2L1–H2L2 hydrazone ligands were synthesized. The structural features of synthesized compounds were recognized by employing several techniques such as FT‐IR, 1H NMR, 13C NMR, powder x‐ray diffraction (XRD), UV‐Vis, ESR, TG‐DTA, mass spectrometry, and molar conductance measurements. The bonding of ligands via Ophenolic, Oenolic, and Nazomethine donor atoms and the attachment of the three water molecules with metal ion to form the octahedral structure of complexes were corroborated by different spectroscopic techniques. The anti‐tuberculosis, antimicrobial, and anti‐inflammatory activities of the synthesized compounds were assessed using the microplate alamar blue assay, serial dilution, and bovine serum albumin (BSA) methods, respectively, and highlighted the more potency of the complexes than ligands. The synthesized Cu(II) (9) and Zn(II) (10) metal complexes exhibited excellent ability to inhibit the growth of H37Rv strain of Mycobacterium tuberculosis in comparison to standard drug streptomycin. The Cu(II) (6 and 9) and Zn(II) (10) complexes showed superb ability as antimicrobial agents, whereas Cu(II) (5) and Zn(II) (6) complexes exhibited significant anti‐inflammatory ability. The in vitro findings on the antituberculosis activity were reinforced by a significant molecular docking study, which has become a crucial component of computational research utilizing the enzyme Mtb Pks13 thioesterase domain of M. tuberculosis. Additionally, in this research work, the absorption–distribution–metabolism–excretion–toxicity (ADMET) study sparked the compounds' drug‐like behavior. [ABSTRACT FROM AUTHOR]

Malaria, a persistent and ancient adversary, continues to impact vast regions worldwide, afflicting millions and severely affecting human health and well‐being. Recently, despite significant progress in combating this parasitic disease, malaria remains a major global health concern, especially in areas with limited resources and vulnerable populations. Consequently, identifying and developing effective agents to combat malaria and its associated dysfunctions is essential therefore the two new Schiff base ligands incorporated Co(II), Ni(II), Cu(II) and Zn(II) ions were synthesized and thoroughly characterized. The synthesized compounds were assessed for in vitro anti‐malarial and antimicrobial efficacy, compounds (9, 10) demonstrated highest potential with IC50=1.08±0.09 to 1.18±0.04 μM against P. falciparum and MIC=0.0058 μmol/mL against C. albicans and E. coli, respectively. The complexes (5, 6) were effectively reduce mitigate oxidative stress with lowest IC50 value of 2.69±0.12 to 2.87±0.09 μM. Moreover, the biological findings were reinforced by a molecular docking investigation involving the potential compounds (2, 7–10) against dihydroorotate dehydrogenase and sterol 14‐alpha demethylase proteins which exposed complex's excellent biological response than their parent ligands. ADMET profiling was used to confirm the compounds' oral drug‐like features. This research offers promising prospects for future multi‐functional drug innovations targeting malaria, pathogenic infections, and oxidative stress. [ABSTRACT FROM AUTHOR]

In the search of potential multi-target medicinal agents, new NOO-tridentate hydrazone ligands (H2L1–H2L4) (1–4) and their transition metal(II) complexes (5–20) were synthesized from salicylaldehyde derivatives and xanthene-9-carboxylic acid hydrazide. The synthesized compounds were well characterized by different techniques, such as FT-IR, (1H, 13C) NMR, mass spectrometry, UV–Vis, ESR, TG–DTA, powder-XRD, SEM-EDAX and molar conductivity measurements. The spectral techniques confirmed the tridentate nature of hydrazones and coordination of ligands with metal ion via Nazomethine, Ophenolic and Oenolic (NOO) which suggested octahedral stereochemistry of the complexes. The complexes were obtained in good yield, non-electrolytic in nature and stable up to 150 °C. The compounds (1–20) were screened for in vitro anti-malarial activity against Plasmodium falciparum 3D7 strain and the Co(II) complex (5) (IC50 = 0.94 ± 0.03 nM) exhibited comparable potency to quinine (IC50 = 0.826 ± 0.02 nM), whereas, Cu(II) complex (19) (IC50 = 0.65 ± 0.05 nM) have excellent potency to control malarial infection. Furthermore, the in vitro antimicrobial activity against six strains revealed that the compounds 5 and 19 demonstrated greater efficacy to inhibit the growth of microbial strains among the tested compounds (1–20). The most potent anti-malarial compounds (1, 5, 19) were examined by molecular docking study against Dihydroorotate dehydrogenase protein receptor (PDB ID: 1TV5) to accomplish the acquired biological results through binding energy and interaction mode. [ABSTRACT FROM AUTHOR]

Infectious diseases have held a prominent place in the history of humanity, shaping societies, influencing medical advances, and affecting the lives of individuals on a global scale and are caused by a variety of pathogens that lead to a wide range of illnesses. Among this diverse group of ailments, tuberculosis (TB), inflammatory conditions, and various bacterial and fungal diseases stand out as major challenges that have long plagued humanity. Thus, the aim of this research is delve a significant combatting agent against TB, inflammation, bacterial and fungal deformities. To explore the above facts and to examine the therapeutic potential, the previously synthesized thiosemicarbazones (1–2) and their Co (II), Ni (II), Cu (II), Zn (II) complexes (3–10) of benzaldehydes and 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide were proposed for in vitro investigation by microplate Alamar Blue, bovine serum albumin, and serial dilution methods. The compound (10) demonstrates almost double effectiveness in controlling TB dysfunction (minimum inhibitory concentration [MIC] value 0.006 ± 0.001 μmol/mL), surpassing streptomycin, whereas (6) and (9) have comparable TB inhibition efficacy to streptomycin. The compound (10) also has the highest potency for inflammation (6.75 ± 0.09 μM), bacterial (0.0066 μmol/mL), and fungal (0.0066 μmol/mL) ailments among the tested compounds with comparable inhibition abilities to their respective standard drugs. Moreover, molecular docking (targeting the PDB ID 6H53 and 1CX2 proteins), density functional theory (DFT), molecular electrostatic potential (MESP), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed against the highly efficient ligand (2) and its complexes (7–10) to validate the in vitro results. In this endeavor, our aim is to actively participate in the continuous initiatives aimed at fighting infectious diseases and enhancing global health and overall well‐being. [ABSTRACT FROM AUTHOR]

In the search of novel and effective anti‐infectious agents, new hydrazone ligands (1–4) and their diorganotin (IV) complexes (5–20) were synthesized by condensing piperonylic hydrazide with salicylaldehyde derivatives, which have been further characterized by numerous physical and spectral techniques [1H, 13C, 119Sn] NMR, mass spectroscopy, UV–Vis, IR). These techniques ascertained dibasic tridentate coupling of hydrazone ligands with diorganotin (IV) through phenolic, enolic oxygens, and imine nitrogen, demonstrating pentacoordinated stereochemistry of the complexes. The thermal stability of up to 160°C of the complexes was ascertained by TGA studies whereas low conductance signified compounds have non‐electrolytic nature. Further, the antimicrobial activity was evaluated against four bacterial and two fungal strains by serial dilution assay, which demonstrated that the metal complexes (10, 11, 12) have comparable MIC values (0.0085–0.0098 μmol/ml) with ciprofloxacin and excellent biological responses in comparison of fluconazole. The phenyl complex [Ph2SnL2] (12) was found to be the most active antimicrobial agent with the lowest MIC value (0.0085 μmol/ml). The compounds were also screened for in vitro anti‐inflammatory activity by BSA denaturation assay and the phenyl complex [Ph2SnL2] (12) has been reported as most potent with 7.62 IC50 value, which is comparable with diclofenac sodium. Further, the biologically active complexes (9–12) and their hydrazone ligand [H2L2] were theoretically analyzed by computational investigations to support the in vitro results. The molecular docking analysis of compounds was performed on the active site of C. albicans (PDB ID: 5V5Z) and E. coli (PDB ID: 1HNJ) to assess the binding interactions and binding energy. The DFT and MESP (2, 9–12) revealed the most reactive areas, molecular geometry, Mulliken atomic charges, electronegativity, etc. of the compounds (2, 9–12). The ADMET profile showed the toxicity level and drug‐likeness properties, showing their potential to operate as viable antagonists. [ABSTRACT FROM AUTHOR]

The goal of this research work is to create a new class of diorganotin(IV) complexes with general formula R2SnL1-4, where R = CH3, C2H5, C4H9 & C6H5, and L1-4 are the Schiff base ligands derived from the condensation of indole-3-acetic acid hydrazide with salicylaldehyde derivatives in 1:1 molar ratio. Various spectral (FTIR, NMR and mass spectrometry) and physico-chemical (XRD, TGA) techniques were utilized to identify the structure of the prepared compounds. Spectroscopic evidence suggests that Schiff base ligands coordinate to the central tin atom in a tridentate manner with ONO as the donor site, thus forming a pentacoordinate environment around the metal ion. The serial dilution method was employed for carrying out the antimicrobial activity of the produced compounds against four bacterial strains and two fungal strains. The observed results of biocidal activity showed that compounds Ph2SnL3 (16) and Ph2SnL4 (20) were found to be most potent against the tested strains. Further, molecular docking studies for active compounds i.e., 16 and 20 were carried out in the active site of Escherichia coli 3-oxoacyl-[acyl-carrier-protein] synthase 2 (FabF). To check the drug-likeness, in silico studies of the synthesized compounds was carried out and it has been found that compounds can be used as orally active drugs. [ABSTRACT FROM AUTHOR]

New Co(II), Ni(II), Cu(II) and Zn(II) metal complexes of Schiff base ligands derived by the condensation of 6-aminoindazole with different derivatives of salicylaldehyde were synthesized and characterized. Further compounds were evaluated for antimicrobial, anti-inflammatory, antioxidant and molecular docking studies and findings results revealed that compound 12 exhibit higher potency, against antimicrobial and anti-inflammatory studies, whereas antioxidant activity revealed that the activity of Schiff base ligands enhanced on complexation with transition metal. [Display omitted] • Schiff base-derived hexacoordinated transition metal(II) complexes were synthesized and characterized. • The in vitro antimicrobial, anti-inflammatory and antioxidant activities were performed. • Complex 11 and 12 displayed potent biological activities. • Molecular docking, DFT and ADMET studies validated the in vitro results. Indazoles represent one of the most important heterocycles in drug molecules. Therefore, in the pursuit of potent biological agents, a series of ligands (HL1-HL4) and their corresponding transition metal complexes [M(L1-L4) 2 (H 2 O) 2 ] were synthesized by the condensation reaction of 6-aminoindazole with various derivatives of salicylaldehyde. Further, the compounds underwent characterization through several physicochemical (TGA, powder XRD, SEM, EDAX) and spectroscopic techniques (FT-IR, UV–Vis, NMR, mass spectrometry, ESR). These techniques suggested hexacoordinated stereochemistry of the metal complexes, where ligands chelate via oxygen atom of phenolic ring, azomethine nitrogen and oxygen atom of water molecules in 1:2 (M:L) molar ratio. The thermal stability of the complexes was demonstrated by thermal analysis revealing three step decompositions leaving behind metal oxide as an end residue. The surface morphology of the ligands was distinct from metal complexes as revealed by SEM analysis, while mapping images demonstrated the simultaneously existence of the elements. While, to ascertain the nature of the obtained compounds (crystalline or amorphous), powder X-ray investigation was conducted by utilizing a wavelength of 1.54 Å. The compound's antioxidant potential was assessed through DPPH assays and anti-inflammatory activity was evaluated using BSA denaturation inhibition assay, while their antimicrobial potential was evaluated against six microbial strains (E. coli, S. aureus , P. aeruginosa, B. subtilis , C. albicans, A. niger) by serial dilution approach. The performed biological evaluations revealed that the complexes are more efficient in controlling infectious ailment in comparison of ligands. HL2 (2) and its Cu(II), Zn(II) complexes (11, 12) exhibited potent antimicrobial activity (MIC value: 0.0047, 0.0048 µmol/mL against B. subtilis) and potent anti-inflammatory efficacy (IC 50 value: 6.7 ± 0.044, 6.9 ± 0.036 µM). All the complexes exhibited potent antioxidant activity and their is enhancement in the activity of Schiff base ligands upon complexation, complex (19) demonstrated the greatest activity with IC 50 value 2.1 ± 0.059. Additionally, the ADMET score provided a robust indication of the compounds' drug-like behaviour. Furthermore, the biological effectiveness of the highly microbial potent ligand HL2 (2) and its complexes (9–12) was demonstrated through computational studies. The binding studies exposed that complexes (11, 12) exhibited lowest binding energy at −7.8, −7.9 kcal/mol. While, DFT study emphasized that complex (12) exhibits the highest electrophilicity index value (6.359), suggesting its affinity for binding with biological molecules and also revealed that complexes exhibit greater potency compared to the ligands and could potentially be utilized as drugs for combatting pathogen-induced malformations. [ABSTRACT FROM AUTHOR]

Sixteen Co(II), Ni(II), Cu(II) and Zn(II) complexes were synthesized by four Schiff base ligands 4-((4-(benzyloxy)-2-hydroxybenzylidene)amino)-[1,1'-biphenyl]-3-ol (H2L1), 6-((4-(benzyloxy)-2-hydroxybenzylidene)amino)-4,6-dichloro-3-methylphenol (H2L2), 2-((4-(benzyloxy)-2-hydroxybenzylidene)amino)-6-chloro-4-nitrophenol (H2L3), 5-(benzyloxy)-2-(((2-hydroxyphenyl)imino)methyl)phenol (H2L4) obtained from condensation reaction of 4-(benzyloxy)-2-hydroxybenzaldehyde with various aminophenol derivatives and well characterized by various spectroscopic techniques (FT-IR, UV–Vis, NMR, ESR, SEM, fluorescence), mass spectrometry, elemental analysis (CHN) and physical studies (TGA, XRD, molar conductance, melting point). The various characterization data suggested that the Schiff base ligands coordinated via nitrogen of azomethine and deprotonated phenolic oxygen atoms (ONO) with metal ions in 1:1 molar ratio having general formula [M(L1−4)(H2O)2(CH3COO)]. Low values of molar conductance of compounds suggested their non-electrolytic nature. The thermal decomposition of complexes indicated that metal complexes are stable up to 150 °C and give metal oxide as end product. Using SEM analysis, the surface morphology of the synthesized compound was determined. The compounds (1–20) were evaluated for their in vitro antioxidant activity and found that the synthesized metal(II) complexes are highly potent and also show good efficiency for decolourizing the purple-coloured solution of DPPH compared to free Schiff base ligands and Cu(II) complexes were most potent having IC50 value from 2.98 to 3.89 µM range. The compounds (1–20) were assayed for their in vitro antimicrobial activities against four bacterial strains (S. aureus, B. subtilis, P. aeruginosa, E. coli) and two fungal strains (A. niger, C. albicans) by serial dilution method, and it was found that the metal(II) complexes are more noxious than free Schiff base ligands. The antimicrobial activity results showed that the complexes 10, 11, 14 and 15 were most active compounds. Antifungal activity of complex 11 (Cu(L2)(CH3COO)(H2O) against C. albicans was found to be comparable to standard drug. The molecular docking of ligand H2L2 (2) and its Cu(II) complex (11) with enzyme C. albicans sterol 14-alpha demethylase suggested the hydrophobic binding. Furthermore, in silico study stressed that the compounds may be used as orally active drugs. The synthesized compounds (1–20) were screened for in vitro antimicrobial activity. Copper complex (11) was found to be the most potent antimicrobial agent and which is held by hydrophobic interactions in the active site of the enzyme C. albicans sterol 14-alpha demethylase. [ABSTRACT FROM AUTHOR]

The synthesis of four transition metal(II) complexes were carried out from bidentate Schiff base ligand which further characterized by numerous spectral and analytical techniques. The synthesized compounds were examined against pharmacological activities and the obtained results were supported by the molecular docking, DFT, MESP and ADMET studies. [Display omitted] • Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) metal complexes of bidentate Schiff base ligand. • In vitro antioxidant, anti-inflammatory and antibacterial studies of the compounds were performed. • The more biological efficiency of the nickel(II) complex (3) was advocated by the pharmacological studies. • The highest activity of the complexes was supported by molecular docking, DFT, MESP and ADMET studies. The death causing infectious diseases are increased very rapidly, therefore, to find out a significant agent for these ailments, a family of four transition metal complexes were synthesized from a heterocyclic Schiff base ligand by condensing 3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-amine with 5-nitrosalicylaldehyde and characterized them by numerous analytical techniques i.e. 1H NMR, 13C NMR, UV–vis, FTIR, TGA, mass spectrometry, molar conductance, SEM, powder XRD, TGA, elemental inspection and magnetic susceptibility for structure elucidation. The characterization data suggested the coordination of ligand with central metal atom in bidentate manner forming octahedral geometry. The non-electrolytic property of the compounds was demonstrated by the molar conductivity values and thermal data suggested that compounds decompose in three steps leaving metal oxide as residue. The DPPH and egg albumin assays were implemented to know the antioxidant and anti-inflammatory properties of the compounds, respectively while the antibacterial (against S. aureus and E. coli) activity was evaluate by serial dilution and agar well diffusion assays. The performed pharmacological activities revealed that the biological efficiency of the ligand was enhanced on chelation and the nickel(II) complex (3) is more potent among the synthesized compounds for oxidant, inflammation and bacterial pathogens. Further, the biological efficacy of the complexes was validated by computational techniques like molecular docking (against 1GAL, 2AZ5, 1HNJ), DFT, MESP and ADMET studies which states that the complex (3) is highly potent and may be used as potential drug for pathogen causing deformities. [ABSTRACT FROM AUTHOR]

• Diorganotin(IV) complexes of piperonylic hydrazide and salicylaldehyde derivatives are synthesized and characterized. • X-ray crystallography confirmed distorted trigonal bipyramidal geometry. • Compound 12 (Ph2SnL2), 14 (Et2SnL3) and 19 (Bu2SnL4) show good cytotoxicity in A549, Hela and MCF7 cell line. • Docking studies rationalized cytotoxic activity. • Potent compound 12 (Ph2SnL2), 14 (Et2SnL3) and 20 (Ph2SnL4) docked against tyrosine kinase and EGFR kinase domain. Inspired by the role of organotin(IV) complexes in inhibition of cancer cell growth and interaction with different target proteins, we have synthesized a series of new organotin(IV) complexes of Schiff base ligands of benzylidene benzohydrazide analogues. The structural elucidation of compounds was done by spectroscopic studies showing tridentate nature (NOO) of Schiff base ligands having pentacoordinated geometry around the central tin metal. The X-ray crystallographic study of complex 9 (Me 2 SnL2) revealed the distorted trigonal bipyramidal geometry (SnO 2 NC 2). The cytotoxic activity of compounds was tested against human cancer cell lines A549, Hela, MCF7 and normal cell line L6 using MTT assay. Compound 12 (Ph 2 SnL2), 14 (Et 2 SnL3), 19 (Bu 2 SnL4) was found most active against tested cell lines having IC 50 value 22.909–32.303 μM. Further, molecular docking study was performed for the active compounds 12, 14 and 20 at 3D space of enzymes Tyrosine kinase and EGFR kinase domain. Piperonylic hydrazide and salicylaldehyde units were incorporated as Schiff base ligands in this series and form diorganotin(IV) complexes. [Display omitted] [ABSTRACT FROM AUTHOR]

Exploring the therapeutic potential of the hydrazone ligands (1–2) and their transition metal complexes (3–10) against malarial and oxidant dysfunctions. The molecular docking and ADMET studies were performed to examine the medicinal abilities of the compounds. [Display omitted] • Hexacoordinated complexes and their ligand were investigated for antimalarial and antioxidant potential. • Complexes are more potent than ligand. • Complex (10) shows highest potency as pharmaceutical agent. • Molecular docking and ADMET studies well support the in vitro results. Malaria is a leading cause of death in many parts of the world and has a profound impact on public health and poses significant challenges to healthcare systems in endemic regions. Malaria is a severe and sometimes fatal disease caused by Plasmodium parasites and its one significant aspect of malaria pathophysiology is its relationship with oxidative stress, a condition characterized by an imbalance between the production of free radicals and the body's ability to detoxify these reactive products or repair the resulting damage. So, in the present research, to identify effective agents for malaria and oxidative stress, microassay and DPPH protocols were applied to previously synthesized and well characterized octahedral hydrazone ligands (1–2) and their Co(II), Ni(II), Cu(II), Zn(II) metal complexes (3–10), which were derived from 2-methoxy-1-naphthaldehyde, 3,5-bis(trifluoromethyl)benzohydrazide, 3-bromo-5-ethoxy-4-hydroxybenzaldehyde. The biological assessment indicated that complexes (8, 9, 10) were particularly effective in inhibiting malaria and oxidative infections as compared to other compounds. Among these, zinc(II) complex (10) exhibited the highest efficacy for malaria and oxidative stress, with an IC 50 values of 0.59 ± 0.13 and 2.12 ± 0.17 µM which are comparable with quinine and ascorbic acid, correspondingly. Additionally, molecular docking studies against the 8E1Z and 1U5A proteins along with ADMET investigations were also support the superior efficacy of complex (10), demonstrating the lowest binding affinity, favorable binding modes and drug likeness ability. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel series of biologically potent Aryltellurium(IV) complexes were synthesized and characterized. • Quantum studies of the Schiff base and complexes using DFT level of theory were performed. • Upon chelation with Te(IV), antioxidant, antimicrobial and antimalarial activities were enhanced. • The binding interactions of synthesized compound with various receptor protein were investigated via molecular docking analysis. • ADMET properties were studied. The current research study is focused on biological efficacy of newly synthesized Schiff base ligand 1,1′-(ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))bis(naphthalen-2-ol) (HNED) and its aryltellurium(IV) complexes. The synthesized compounds were comprehensively characterized by physical and spectral investigations such as molar conductance, Powder-XRD, EDAX, elemental, TGA-DTG analysis, mass, FT-IR, UV–Vis, 13C NMR and 1H NMR spectroscopy. The molecular and electronic structural characteristics of the synthesized compounds were explored by theoretical chemical estimations which was based on density functional theory (DFT). The outcome of the spectroscopic and theoretical data revealed that the Schiff base HNED was coordinated with tellurium ion through oxygen and nitrogen atoms, suggesting distorted octahedral geometry of complexes. The compounds displayed mild to strong antimicrobial activity against numerous microbial species, with the growth inhibitory activities of the complexes being greater than those of the Schiff base. Complexes 6c and 6f exhibited the highest scavenging ability. Complex 6a exhibited the highest efficiency in inhibiting malarial malformation. In silico molecular docking was executed to explore the binding interaction and binding energies of compound against the active site of the various receptors (3MZF, 4DXD, 3Q70 and 2GHU). The ADMET results indicated that the synthesized compounds have favorable drug-like behavior. This study suggest that the complexes may act as promising candidates for infection ailments. [ABSTRACT FROM AUTHOR]

• New Co(II), Ni(II), Cu(II), Zn(II) complexes were synthesized using tridentate Schiff base ligands. • Characterization of synthesized compounds was done using various spectroscopic and physico-analytical protocols. • DFT/BL3YP investigations were performed. • In-vitro antidiabetic potential was tested. • Molecular docking of the most potent analogs was executed in the active site of human pancreatic α -amylase and α -glucosidase. A new series of transition metal complexes of type [M(L1-3)(H 2 O)(CH 3 COO)] where, M = Co(II), Ni(II), Cu(II) & Zn(II), and L1 = 2-(((1,3,4-thiadiazol-2-yl)imino)methyl)-6-ethoxyphenol; L2 = 2-ethoxy-6-(((5-methyl-1,3,4-thiadiazol-2-yl)imino)methyl)phenol; L3 = 2-ethoxy-6-(((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol; were synthesized and characterized by various spectral and physico-analytical techniques such as 1H, 13CNMR , FTIR, HRMS, XRD, ESR, TGA, SEM and EDAX. The studies envisaged a penta-coordinated geometry for the complexes, where the Schiff base ligands act in a tridentate manner via the azomethine nitrogen, deprotonated oxygen and one of the nitrogen atom of thiadiazole heterocycle. DFT/B3LYP theoretical method was utilised for calculations of molecular electrostatic potential, HUMO-LUMO energy values of selected compounds. In an in-vitro experiment, the antidiabetic effects of the synthesized compounds were assessed on α -amylase and α -glucosidase enzymes. It was found that compounds 14 and 15 revealed good biological potency with IC 50 value close to Acarbose (standard). In-silico study of the synthesized compounds was carried out to check the drug-likeness and it was observed that compounds can be used as orally active drugs. Additionally, molecular docking studies of the potent compounds i.e. 14 and 15 , were carried out in the active site of human pancreatic α -amylase (PDB code: 1BSI) and α -glucosidase (PDB code: 5ZCC). A new collection of three Schiff base ligands (1–3) and their twelve Co(II), Ni(II), Cu(II) & Zn(II) complexes (4–15) have been synthesized. The synthesized compounds have been examined for in-vitro antidiabetic study. [Display omitted] [ABSTRACT FROM AUTHOR]