Exploring the antimalarial and antioxidant efficacy of transition metal(II) chelates of thiosemicarbazone ligands: spectral investigations, molecular docking, DFT, MESP and ADMET

In this study, Schiff base ligand 1,1′‐((propane‐1,3‐diylbis [azaneylylidene]) bis (methaneylylidene))bis (naphthalen‐2‐ol) based Organyltellurium (IV) complexes were synthesized with formulae C32H27ClN2O3Te (5a)\C31H25ClN2O3Te (5b)\C32H27ClN2O3Te (5c)\ C39H34N2O4Te (5d)\ C37H30N2O4Te (5e)\ C39H34N2O4Te (5f) for acquiring a potential therapeutic agent. The synthesized compounds were characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1H‐NMR, 13C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction and EDAX, which states that the tetradentate Schiff base ligand (HNDP) coordinated via oxygen and nitrogen atom with tellurium giving hexa‐coordinated tellurium (IV) complexes. The thermal features of the ligand and complexes were studied using thermal (TGA and DTG) technique. The biochemical behavior of the Schiff base and its complexes was assessed by examining their reactivity against various microbial strains, DPPH free radicals as well as normal and cancer cells. The complex 5c exhibited the highest inhibition activity against bacterial strains while complex 5f showed the strongest inhibition activity against fungal strains. Complexes 5e and 5f displayed the most effective suppression of DPPH free radicals. The results of in vitro cytotoxicity study revealed that complex 5a demonstrated moderate cytotoxic effect on the L929 cell lines. Complex 5c displayed a significant cytotoxic effect on the PC3 cell line. Moreover, complex 5a, 5c and 5e exhibited the best cytotoxic activity against the Saos‐2 cell line. Additionally, the structural forms of synthesized compounds were elucidated by DFT study. Furthermore, pharmacokinetic ADMET properties were estimated for their drug similarity behavior. The results advocate that complexes can be utilized as biological drugs.

Section: Resultsmentioning

confidence: 99%

Exploring the antimicrobial, antioxidant and cytotoxic activities of organyltellurium (IV) complexes incorporating 2‐hydroxy‐1‐naphthaldehyde schiff base ligand: Synthesis, spectroscopic investigations and theoretical studies

Dalal,

Devi,

Antil

et al. 2023

“…As reported in previous article, 4 the synthesis of thiosemicarbazone ligands (1–2) was carried out by refluxing 40 mL methanolic solution of 3,4,5‐trimethoxybenzaldehyde or 3‐bromo‐5‐ethoxy‐4‐hydroxybenzaldehyde with 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide for 4–5 h (Scheme 1). The acquired solids were washed with hexane and recrystallized in tetrahydrofuran (THF).…”

Section: Methodsmentioning

confidence: 99%

“…This software has the capacity to forecast essential physicochemical characteristics and parameters of significant pharmacokinetic relevance with great accuracy. The study encompassed an extensive evaluation of a range of pharmacokinetic characteristics, including the assessment of plasma protein binding (PPB), inhibition of cytochrome P450‐14DM, and levels of hepatotoxicity, all of which were predicated on the utilization of ADME features 4,15 . Additionally, the “TOPKAT” module within Discovery Studio was employed to undertake an analysis of the toxicity profiles of all five compounds.…”

Section: Methodsmentioning

confidence: 99%

“…TB patients contend with various inflammation, bacterial, and fungal conditions along with TB deformities that significantly exacerbate their health, 3 therefore, the pharmaceutical industry needs a suitable combating agent with a favorable therapeutic index, low toxicity, and robust pharmacological properties to address the TB malformations and its associated dysfunctions. Thus, considering this current scenario, we have investigated the anti‐infectious potential of previously published compounds 4 with the aim of identifying therapeutic agents for addressing TB, inflammatory, bacterial, and fungal diseases.…”

Section: Introductionmentioning

confidence: 99%

“…In our continuous endeavor to develop efficacious anti‐infectious pharmaceuticals, with a specific emphasis on combatting TB, inflammation, bacterial, fungal infections, the microplate Alamar Blue, bovine serum albumin (BSA), and serial dilution protocols were employed to evaluate the therapeutic potential of previously synthesized thiosemicarbazone ligands (1–2) and their Co (II), Ni (II), Cu (II) complexes (3–10) which are based on benzaldehyde derivatives and 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide 4 . Furthermore, molecular docking (against 6H53 and 1CX2 proteins), DFT, MESP and ADMET investigations were conducted to support the biological evaluations.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Thiosemicarbazone ligands based transition metal complexes: A multifaceted investigation of antituberculosis, anti‐inflammatory, antibacterial, antifungal activities, and molecular docking, density functional theory, molecular electrostatic potential, absorption, distribution, metabolism, excretion, and toxicity studies

Kumar,

Devi,

Dubey

et al. 2024

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.

Unveiling the dual functionality of dimeric Cu(I)/(II) crystal as luminescence and electrochemical probe for Zn²⁺ and glucose detection—Structural, sensing and molecular docking studies

Shanjitha,

Premnath,

Suvarnna

et al. 2024

A new crystalline dinuclear Cu(I)/(II) complex (E.F: C32H28Cu2N6O14) (1) of terephthalic acid (TERE) and 1, 10‐Phenathroline (PHEN) was synthesized under one‐pot approach. Structure identification of the complex was carried out using the single crystal XRD technique, which revealed the penta coordination nature of Cu(I)/(II) in a square pyramidal environment. Further, the structural data was supported by employing other spectroscopic studies (UV, ESR, FT‐IR). In addition, the thermal stability and morphology of the complex were elucidated using TGA and SEM‐EDAX analysis. Photoluminescence experiments revealed the capability of 1 to act as a “turn‐off” sensor towards Zn2+ sensing. This luminescence quenching of 1 exhibited a threefold quenching in intensity by achieving a static quenching process corresponding to a limit of detection (LOD) of 3.7 μM. Further, considering the electroactive nature of Cu(I)/(II) complex, the cyclic voltammetric experiments were performed to study its competence to act as a modifier of GCE for the detection of glucose and its excellent potency to act as an effective electroactive material in the detection of glucose solutions. Also, molecular docking of 1 with human bovine serum (HSA) and bovine serum albumin (BSA) was investigated to prove their ability to act as pharmacological agents.