Anticancer potential of Cu(II)prolinedithiocarbamate complex: design, synthesis, spectroscopy, molecular docking, molecular dynamic, ADMET, and in-vitro studies

Irfandi, Rizal; Raya, Indah; Ahmad, Ahyar; Fudholi, Ahmad; Santi, Santi; Azalea, Wynda Puspa; Sari, Dewi Ratih Tirto; Jarre, Sulistiani; Putri, Suriati Eka; Kartina, Desy

doi:10.1080/07391102.2023.2169764

Cited by 12 publications

(7 citation statements)

References 57 publications

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“…If their involvement in any of these toxicological aspects is detected, they would be deemed less suitable as potential drug candidates. 98,99…”

Section: Resultsmentioning

confidence: 99%

“…If their involvement in any of these toxicological aspects is detected, they would be deemed less suitable as potential drug candidates. 98,99 The investigation of such copper(II) coordination complexes and critical analyses of various interaction patterns, enriched with a diverse range of functionalities incorporated into ligands, is poised to drive advancements in the field of future metallo-drug design.…”

Section: Phytotoxicity and In Silico Toxicity Predictionmentioning

confidence: 99%

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Synergistic effects of steric constraints and non-covalent interactions in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural characterization, theoretical investigations, antimicrobial studies, and molecular docking analyses

Chauhan,

Kumar,

Kumar

et al. 2024

New J. Chem.

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“…If their involvement in any of these toxicological aspects is detected, they would be deemed less suitable as potential drug candidates. 98,99…”

Section: Resultsmentioning

confidence: 99%

Section: Phytotoxicity and In Silico Toxicity Predictionmentioning

confidence: 99%

Synergistic effects of steric constraints and non-covalent interactions in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural characterization, theoretical investigations, antimicrobial studies, and molecular docking analyses

Chauhan,

Kumar,

Kumar

et al. 2024

New J. Chem.

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“…If they were found to be active in any of these toxicological aspects, they would be less favorable as drug candidates. These results suggest that non‐oxovanadium(IV) complexes has relatively lower toxicity compared to the other complexes [96, 97].…”

Section: Resultsmentioning

confidence: 99%

Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeutic potential of non‐oxovanadium(IV) and organotin(IV) complexes targeting breast cancer cells

Thakur,

Kumari,

Kumar

et al. 2024

Int J of Quantum Chemistry

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In this work, theoretical calculations of o‐phenylphenol‐based non‐oxovanadium(IV) and organotin(IV) complexes, previously prepared and reported by our group, have been carried out by density functional theory (DFT). Density functional theory quantum chemical computations were used to explore the structural and spectroscopic characteristics of the complexes in this study. The inhibitory nature of complexes were revealed via molecular docking research, which were performed against selected breast cancer cell proteins, 5NWH and 3HB5. The optimization and stability of complexes 1–6, were conducted using optimized DFT/B3LYP/6–311++G (d, p) level. Simulated computations of the molecular electrostatic potential surface were also performed to analyze the reactive behavior of the non‐oxovanadium(IV) and organotin(IV) complexes. The stability and molecular reactivity of the molecules were computed using the HOMO‐LUMO energies, energy gap, chemical potential (μ), electronegativity (χ), hardness (η), and softness (S) values. In silico analysis through molecular docking, ADMET properties and toxicity evaluation was used to assess its anticancer activity, drug‐likeness property and toxicity. The binding constant value, evaluated from molecular docking, was found to be very promising, −10.1 kcal mol−1 observed for vanadium complex 5 and the complexes were found to exhibit inhibition constant as low as 0.0378 μMol. Root‐mean‐square deviation (RMSD) has been carried out to validate molecular docking studies, which have been found to be below 2.0 Å for the complexes, indicating successful docking of the ligand‐protein complex by the program. The complexes, evaluated for their toxicity behavior in terms of Lethal Dose, based on Globally Harmonized System (GHS), have been found to be chemical safe falling under the category III and V and hence can find use as future metallo‐based drugs.

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“…Dithiocarbamates have been found to have the ability to change crucial proteins involved in a variety of biological processes, including oxidative stress, transcription, degradation, and apoptosis. This makes them very useful in the battle against cancer [ 8 , 34 , 9 ]. The ability of some of its complexes to act as proteasome inhibitors has also been discovered, and these may be employed to treat cancer [ 35 , 36 ].…”

Section: Discussionmentioning

confidence: 99%

Investigations of Ni(II)Cysteine-Tyrosine Dithiocarbamate Complex: Synthesis, Characterization, Molecular Docking, Molecular Dynamic, and Anticancer Activity on MCF-7 Breast Cancer Cell Line

Pratiwi,

Raya,

Natsir

et al. 2024

Asian Pac J Cancer Prev

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Objective: Breast cancer ranks second in terms of the highest number of cancer deaths for women worldwide and is one of the leading causes of death from cancer in women. The drug that is often used for chemotherapy is cisplatin. However, cisplatin drugs have a number of problems, including lack of selectivity, unwanted side effects, resistance, and toxicity in the body. In this work, we investigated Ni(II) cysteine-tyrosine dithiocarbamate complex against breast cancer. Methods: Research on the new complex compound Ni(II) cysteine-tyrosine dithiocarbamate have several stages including synthesis, characterization, in-silico and in-vitro testing of MCF-7 cells for anticancer drugs. The synthesis involved reacting cysteine, CS2, KOH and tyrosine with Mn metal. The new complex compound Ni(II) cysteine-tyrosine dithiocarbamate has been synthesized, characterized, and tested in vitro MCF-7 cells for anticancer drugs. Characterization tests such as melting point, conductivity, SEM-EDS, UV Vis, XRD, and FT-IR spectroscopy have been carried out. Result: The synthesis yielded a 60,16%, conversion with a melting point of 216-218 oC and a conductivity value of 0.4 mS/cm. In vitro test results showed morphological changes (apoptosis) in MCF-7 cancer cells starting at a sample concentration of 250 µg/mL and an IC 50 value of 618.40 µg/mL. Molecular docking study of Ni(II) cysteine-tyrosine dithiocarbamate complex identified with 4,4’,4’’-[(2R)-butane-1,1,2-triyl]triphenol - Estrogen α showing active site with acidic residue amino E323, M388, L387, G390 and I389. Hydrophobic and hydrophobic bonds are seen in Ni(II) cysteine-tyrosine dithiocarbamate - Estrogen α has a binding energy of -80.9429 kJ /mol. Conclusion: there were 5 residues responsible for maintaining the ligand binding stable. The compound had significant Hbond contact intensity, however, it was not strong enough to make a significant anticancer effect. Though the synthesized compound shows low bioactivity, this research is expected to give valuable insight into the effect of molecular structure on anticancer activity.

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Anticancer potential of Cu(II)prolinedithiocarbamate complex: design, synthesis, spectroscopy, molecular docking, molecular dynamic, ADMET, and in-vitro studies

Cited by 12 publications

References 57 publications

Synergistic effects of steric constraints and non-covalent interactions in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural characterization, theoretical investigations, antimicrobial studies, and molecular docking analyses

Synergistic effects of steric constraints and non-covalent interactions in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural characterization, theoretical investigations, antimicrobial studies, and molecular docking analyses

Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeutic potential of non‐oxovanadium(IV) and organotin(IV) complexes targeting breast cancer cells

Investigations of Ni(II)Cysteine-Tyrosine Dithiocarbamate Complex: Synthesis, Characterization, Molecular Docking, Molecular Dynamic, and Anticancer Activity on MCF-7 Breast Cancer Cell Line

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