Biological activity of bis-(morpholineacetato)palladium(II) complex: Preparation, structural elucidation, cytotoxicity, DNA-/serum albumin-interaction, density functional theory, in-silico prediction and molecular modeling

Feizi-Dehnayebi, Mehran; Dehghanian, Effat; Mansouri‐Torshizi, Hassan

doi:10.1016/j.saa.2022.121543

Cited by 22 publications

(9 citation statements)

References 67 publications

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“…The capacity of a compound to bind to a receptor is indicated by its electrophilicity index. 62,63 The higher electrophilicity index value indicates how strongly a compound function as an electrophilic species and ability to attach to biomolecules. The Zn (II) complex (10) showed a higher electrophilicity index value (0.000015220008012822713125), demonstrating its higher capacity to bind with biological molecules as well as its electrophilic behavior.…”

Section: Dft Analysismentioning

confidence: 99%

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Kumar,

Devi,

Dubey

et al. 2023

Applied Organom Chemis

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In the current research, we have reported the synthesis of eight new Co (II), Ni (II), Cu (II) and Zn (II) metal complexes from aldehyde derivatives and 3,5‐dichlorobenzohydrazide‐based hydrazone ligands (HL1HL2) in an effort to identify a combating agent for infectious ailments. Further, numerous physical and spectral studies were carried out to characterize the compounds and the spectral analysis indicates octahedral geometry around central metal ions in the complexes. The anti‐tuberculosis (TB) activity indicates that the complexes (3–10) are highly active for TB ailment and Zn (II) complex (10) has double efficacy to control the TB dysfunction with MIC value (0.006 ± 0.001 μmol/mL) in comparison with streptomycin (0.010 ± 0.001 μmol/mL) while complexes (6), (8), and (9) are comparably active (0.013 ± 0.001–0.014 ± 0.002 μmol/mL MIC) to inhibit the TB malformation. The antimicrobial investigation affirmed that zinc complex (10) has higher efficacy to control the microbial ailments with 0.0064–0.0129 μmol/mL MIC value. The anti‐inflammatory activity also revealed that the complexes (3–10) are highly active for inflammation and the Zn complex (10) has comparable IC50 value (7.58 ± 0.02 μM) with diclofenac sodium to hinder the inflammation diseases. Furthermore, the computational techniques such as molecular docking, density functional theory, molecular electrostatic potential and absorption, distribution, metabolism, excretion and toxicity studies were conducted against highly active ligand (2) and its complexes (7–10) which advocates that the biological activity of the hydrazone ligands was increased on complexation and the complex (10) has higher potency to control infectious ailments that behave as effective infection inhibitor without any toxic effects. Hence, the present research gives a new insight for in vivo investigation.

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Section: Dft Analysismentioning

confidence: 99%

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Kumar,

Devi,

Dubey

et al. 2023

Applied Organom Chemis

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“…Using MEP, the electrostatic potential of a compound can be studied based on color. The MEP surface contains various colors: (i) the blue color indicates a positively charged and electron‐deficient area; (ii) the light blue color denotes a small electron‐deficient area; (iii) the red color illustrates an electron‐rich and negatively charged area; (iv) the yellow color shows a small electron‐rich area; and (v) green indicates a neutral zone 80,81 . The MEP maps of LDP‐15 , LDP‐16 , LDP‐24 , and LDP‐25 are displayed in Figure 7.…”

Section: Resultsmentioning

confidence: 99%

“…The MEP surface contains various colors: (i) the blue color indicates a positively charged and electron-deficient area; (ii) the light blue color denotes a small electron-deficient area; (iii) the red color illustrates an electron-rich and negatively charged area; (iv) the yellow color shows a small electron-rich area; and (v) green indicates a neutral zone. 80,81 The MEP maps of LDP-15, LDP-16, LDP-24, and LDP-25 are displayed in Figure 7. As is clear in this figure, the MEP of LDP-15 and LDP-16 shows greater electron-deficiency than LDP-24 and LDP-25.…”

Section: Molecular Electrostatic Potential (Mep) Surfacementioning

confidence: 99%

Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

Rossi,

Stagno,

Piperno

et al. 2024

Applied Organom Chemis

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A consistent series of Pt (II) polypyridyl complexes (i.e., LDP‐10–25), previously obtained and characterized by our research group, underwent extensive biological investigations to verify their activity profile as target‐based anticancer agents. Preliminary in vitro screening at 10 μM against three tumor cell lines known to overexpress DNA G‐4 (MDA‐MB 231, U87, and U2‐OS) pointed out that four of them, namely, LDP‐15, LDP‐16, LDP‐24, and LDP‐25, had promising cytotoxic activity compared with cisplatin. Therefore, these four compounds were selected for continuous assays against the same three cell lines and morphological analyses on U2‐OS cells that showed IC50 values in the micromolar range and remarkable changes in nuclei shape and cytoskeleton integrity, respectively. Docking studies supported the idea that the antiproliferative activity of the complexes could be attributed to their interaction via a hybrid binding mode with the intended molecular target, DNA G‐4. In addition, in silico ADME‐Tox profiling studies showed no risk of tumorigenic, irritant, or reproductive effects for the title compounds. DFT calculations were used to verify the structural characteristics of the four selected compounds and to investigate their electronic behavior. Overall, the results obtained, both experimentally and theoretically, indicate that LDP‐15, LDP‐16, LDP‐24, and LDP‐25 complexes could be useful for further study as potential therapeutic agents.

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“…Generally, the compound including a small value of ΔE is correlated with low stability and high chemical reactivity. The energy of HOMO for 3 , 4a – e compounds consist of −6.34, −6.62, −6.57, −6.51, −6.51, and −6.67 eV, respectively due to the π-orbital in the anthranilic acid part, while the energy of LUMO for these compounds is due to the π*-orbital consist of −1.26, −1.48, −1.85, −1.39, −1.80 and −1.86 eV, respectively [ 55 ]. The small value of ΔE was observed for all synthesized compounds, indicating the probability of electron transition from π orbital to π* (HOMO → LUMO).…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Molecular Docking, and Biological Evaluation of Novel Anthranilic Acid Hybrid and Its Diamides as Antispasmodics

Milusheva,

Gledacheva,

Stefanova

et al. 2023

IJMS

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The present article focuses on the synthesis and biological evaluation of a novel anthranilic acid hybrid and its diamides as antispasmodics. Methods: Due to the predicted in silico methods spasmolytic activity, we synthesized a hybrid molecule of anthranilic acid and 2-(3-chlorophenyl)ethylamine. The obtained hybrid was then applied in acylation with different acyl chlorides. Using in silico analysis, pharmacodynamic profiles of the compounds were predicted. A thorough biological evaluation of the compounds was conducted assessing their in vitro antimicrobial, cytotoxic, anti-inflammatory activity, and ex vivo spasmolytic activity. Density functional theory (DFT) calculation, including geometry optimization, molecular electrostatic potential (MEP) surface, and HOMO-LUMO analysis for the synthesized compounds was conducted using the B3LYP/6–311G(d,p) method to explore the electronic behavior, reactive regions, and stability and chemical reactivity of the compounds. Furthermore, molecular docking simulation along with viscosity measurement indicated that the newly synthesized compounds interact with DNA via groove binding mode. The obtained results from all the experiments demonstrate that the hybrid molecule and its diamides inherit spasmolytic, antimicrobial, and anti-inflammatory capabilities, making them excellent candidates for future medications.

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Biological activity of bis-(morpholineacetato)palladium(II) complex: Preparation, structural elucidation, cytotoxicity, DNA-/serum albumin-interaction, density functional theory, in-silico prediction and molecular modeling

Cited by 22 publications

References 67 publications

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

Synthesis, Molecular Docking, and Biological Evaluation of Novel Anthranilic Acid Hybrid and Its Diamides as Antispasmodics

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