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Transition metal complexes of triazole-based bioactive ligands: synthesis, spectral characterization, antimicrobial, anticancer and molecular docking studies

ABSTRACT: Graphical abstract In the present research work, four new heterocyclic Schiff base ligands (1–4) were synthesized by the condensation of 4-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)phenol with salicylaldehyde derivatives in 1:1 molar ratio. The synthesized Schiff base ligands were allowed for complexation with Co(II), Ni(II), Cu(II), Zn(II) metal ions. The structure of the newly synthesized compounds (1–20) was elucidated with the help of various spectral and physicochemical techniques. Spectroscopic data confirm the tridentate nature of ligands which coordinate to the metal via deprotonated oxygen, azomethine nitrogen and thiol sulphur. Conductivity data showed the non-electrolytic nature of complexes. Furthermore, the synthesized compounds were evaluated for their in-vitro antimicrobial activity against four pathogenic bacterial strains and two pathogenic fungal strains. The observed results of microbial activity reveals that compound 3 and its complexes (13–16) were found most potent against the pathogenic strains. In addition, the anticancer activity of all the synthesized compounds was evaluated against human carcinoma cell lines i.e. HCT-116, DU145 and A549 using MTT assay. Among the tested compounds 12, 19, and 20 were found to show promising potency against the cancer cell lines. To rationalize the preferred modes of interaction of most potent compounds with the active site of human EGFR protein (PDB id: 5XGM), molecular docking studies were performed.

Supplementary Information

The online version contains supplementary material available at 10.1007/s11164-021-04621-5.

SUBMITTER: Deswal Y

PROVIDER: S-EPMC8608565 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Three new transition metal complexes, Cu(II) 1, Co(II) 2, and Zn(II) 3 with ligand “bimnap” derived from 1-methyl-2-aminobenzimidazole and 2-hydroxynapthaldehyde were synthesized and characterized. The structure of the ligand was determined by single X-ray crystallography. All the three complexes, 1⁻3, were examined for the mode of interaction with biomolecule viz., calf thymus-DNA (CT-DNA) using various spectroscopic methods. The nuclease activity was performed against pBR322 DNA that exhibited concentration-dependent degradation of the nucleic acid. The mechanism of DNA cleavage was studied by the electrophoretic pattern in the presence of the radical scavengers. Also, the complexes 1⁻3 were analyzed for groove binding affinity. Moreover, in vitro cytotoxicities of the complexes 1⁻3 were tested against the five human cancer cell lines, i.e., HeLa, SK-MEL-1, HepG2, HT108, and MDA-MB 231. Also, the cell adhesion and migration properties upon treatment of cell lines with complexes 1⁻3, and consequently, their cell death pathway via apoptosis and necrosis were analyzed. Further, complexes 1⁻3 were studied in vivo for their toxicities and tolerabilities in mice. In sum, the complexes 1⁻3 showed merits of an effective anticancer agent in cell lines⁻based study while minor side effects were observed in vivo.A green solvent extraction technology involving a microwave processing method was used to increase the content of minor ginsenosides from Panax notoginseng. This article aims to investigate the optimization of preparation of the minor ginsenosides by this microwave processing method using single-factor experiments and response surface methodology (RSM), and discuss the blood-enriching activity and hemostatic activity of the extract of microwave processed P. notoginseng (EMPN) The RSM for production of the minor ginsenosides was based on a three-factor and three-level Box-Behnken design. When the optimum conditions of microwave power, temperature and time were 495.03 W, 150.68 °C and 20.32 min, respectively, results predicted that the yield of total minor ginsenosides (Y₉) would be 93.13%. The actual value of Y₉ was very similar to the predicted value. In addition, the pharmacological results of EMPN in vivo showed that EMPN had the effect of enriching blood in N-acetylphenylhydrazine (APH) and cyclophosphamide (CTX)-induced blood deficient mice because of the increasing content of white blood cells (WBCs) and hemoglobin (HGB) in blood. Hemostatic activity in vitro of EMPN showed that it had significantly shortened the clotting time in PT testing (p < 0.05). The hemostatic effect of EMPN was mainly caused by its components of Rh₄, 20(S)-Rg₃ and 20(R)-Rg₃. This microwave processing method is simple and suitable to mass-produce the minor ginsenosides from P. notoginseng.

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Transition metal complexes of triazole-based bioactive ligands: synthesis, spectral characterization, antimicrobial, anticancer and molecular docking studies

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