Synthesis, characterization, molecular docking studies of Mn(II)Prolinedithiocarbamate and its potential as anticancer agents.

Breast cancer is a non-communicable disease but dangerous for women, and research on anti-breast cancer drug compounds is being investigated. Mn(II)Prolinedithiocarbamate (MnProDtc) complex was synthesized and characterized in cytotoxicity and in silico assay by molecular docking. Dithiocarbamate ligand plays an important role as an anticancer agent. Melting point determination, conductivity, UV-Vis spectroscopy, FT-IR spectroscopy, XRD, and HOMO-LUMO have been studied. The binding of MnProDtc to cancer cells was examined by molecular docking, showing that the active sites of the MCF-7 strain, namely the protein O(6)-methylguanine-DNA methyltransferase (MGMT), caspase-8, and the estrogen receptor, bind to the complex. The results of the cytotoxic test of MCF-7 cancer cells undergoing apoptosis at a concentration of 37.50 µg/ml with an IC50 value of 453.96 µg/ml showed moderate anticancer activity in MCF-7 cancer cells.

Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies.

Cisplatin is a cancer medication widely used today, but it still poses some problems due to its toxic properties in the body. To overcome this issue, a new complex has been developed as a potential anticancer drug prospect by minimizing its toxic consequences. A novel Zn(II)IleDTC complex containing isoleucine dithiocarbamate ligands has been produced and analyzed using a range of analytical and spectroscopic methods. The Zn(II) IleDTC complex were characterized using various methods, including UV-Vis spectroscopy, FT-IR, determination of melting point, conductivity, and HOMO-LUMO analysis. Furthermore, computational NMR spectrum analysis was conducted in this study. Molecular docking studies was conducted to evaluate the potential of Zn(II) isoleucine dithiocarbamate as an HIF1 inhibitor. The results showed that the Zn complex exhibited a good docking score of -6.6 and formed hydrogen bonds with ARG 17, VAL264, and GLU15, alkyl bonds with TRP27 and LEU32, and Pi-Alkyl bonds with PRO41 and ARG44. This suggests that the Zn(II) isoleucine dithiocarbamate complex could be a promising candidate for cancer treatment with potential HIF1 inhibition properties. To assess the dynamic stability and efficacy of protein-ligand interactions over time, molecular dynamics simulations was conducted for both individual proteins and protein complexes. The cytotoxicity evaluation of Zn(II) isoleucine dithiocarbamate against MCF-7 cells obtained an IC50 value of 362.70 µg/mL indicating moderate cytotoxicity and morphological changes of cancer cells causing cancer cells to undergo apoptosis. The Zn(II) isoleucine dithiocarbamate complex may have promising potential as an anticancer compound due to its significant inhibitory effect on the breast cancer cell line (MCF7). According to the ADMET study, the complex exhibits drug-like characteristics with low toxicity, further supporting its potential as a viable drug candidate.

Integrated Molecular Docking and Experimental Analysis of Ni(II) Proline Dithiocarbamate Cytotoxicity in MCF-7 Breast Cancer Cells.

OBJECTIVE: Chemotherapy is one of the most effective and widely used treatment types for breast cancer. The Ni(II) proline dithiocarbamate (Ni(II)ProDtc) complex has been synthesized as a potential anticancer agent with minimal systemic toxicity. The dithiocarbamate ligand, combined with the amino acid proline, holds promise as a radio chemotherapeutic target agent in tumors. The anticancer activity of a Ni(II) complex compound with a proline dithiocarbamate ligand was tested on the MCF-7 breast cancer cell line as part of a study on essential metal-based therapeutics. METHODS: Molecular docking studies identified the active sites for the estradiol-estrogen receptor-α protein. The Ni(II)ProDtc complex was synthesized and characterized using melting point analysis, conductivity measurements, UV-Vis spectroscopy, and FT-IR spectroscopy. The cytotoxicity of the complex was evaluated in vitro using the MCF-7 breast cancer cell line. RESULTS: The UV-Vis spectrum at 246 nm indicated the π→π* intraligand transition of the CS2 group, while FT-IR analysis revealed peaks at 364-457 cm-1 corresponding to the bonding between Ni and Sulfur (S) and Oxygen (O) from proline. Further, the UV-Vis spectrum displayed bands at 212 and 676 nm, and FT-IR data at 387-691 cm-1, confirming the coordination of the Ni(II) atoms with sulfur, nitrogen, and oxygen in the isoleucine dithiocarbamate ligand. In vitro, cytotoxicity tests revealed that Ni(II)ProDtc induced cell death in the breast cancer cell line, showing significant morphological changes in MCF-7 cancer cells, with an IC50 value of 315.70 µg/mL. CONCLUSION: The Ni(II)ProDtc complex was successfully synthesized and demonstrates anticancer activity in MCF-7 breast cancer cells, indicating significant potential as an anticancer agent for breast cancer.

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

Breast cancer continues to be a major health issue for women all over the world. Cancer medications like cisplatin, which are widely used, still have negative side effects. The novel complex was created as a potential anticancer medication candidate that is both effective and safe, with few side effects. The Cu(II) complex using the prolinedithiocarbamate ligands was synthesized in situ. The Cu(II) complexes Characterization by UV-Vis, FT-IR spectroscopy and melting point determination, conductivity, and HOMO-LUMO were studied. Computational NMR spectrum analysis was performed. The interaction of Cu(II)prolineditiocarbamate complex with cancer cell target protein (MCF-7) was confirmed by molecular docking and molecular dynamic. The pharmacokinetic/ADMET properties were also performed on the complex. Results of the cytotoxic complex test against cancer cells (MCF-7) undergoing apoptosis with an IC50 value of 13.64 µg/mL showed high anticancer activity in MCF-7 cancer cells. The in-vivo data for Cu(II)prolineditiocarbamate complex was predicted using the Protox online tool with an LD50 value of 2500 mg/kg and belonging to the GHS toxicity class 5, which means the compound has a low acute toxicity effect. The Cu(II) prolineitiocarbamate complex may pave the way for the development of essential metal-based chemotherapy for the treatment of breast cancer.Communicated by Ramaswamy H. Sarma.

Novel Complex of Zinc (II) Dichloroethylenediamine: Synthesis, Characterization, In-silico, and In-vitro Evaluation against Cervical Cancer Cells.

OBJECTIVE: Cervical cancer is a malignancy originating from the cervix and often caused by oncogenic Human Papilloma Virus (HPV), specifically subtypes 16 and 18. Anticancer drugs are chemotherapeutic compounds used for cancer treatment. Therefore, this research aims to synthesize and characterize Zinc (II) dichloroethylenediamine (Zn(en)Cl2) complex, as well as determine its antiproliferative activity against HeLa cells. The Zn(en)Cl2 complex was successfully synthesized, and the antiproliferative activity was tested. METHODS: The synthesis involved reacting ethylenediamine and KCl with Zn metal. The complex formed was characterized using a conductometer, UV-Vis spectroscopy, FT-IR spectroscopy, and XRD, while the activity was measured against HeLa cells. RESULT: The synthesis yielded a 56.12% conversion with a melting point of 198-200 oC and a conductivity value of 2.02 mS/cm. The Zn(en)Cl2 complex showed potential activity against HeLa cells with an IC50 value of 898.35 µg/mL, which was evidenced by changes in the morphological structure of HeLa cells. Its interaction with DNA targets was investigated by employing molecular docking. CONCLUSION: The observed data indicated that the Zn(en)Cl2 complex bound to DNA at the nitrogenous base Guanine (DG) by coordinate covalent bonds. Interestingly, DG maintained interaction with the complex until the end of the docking simulation. Additionally, molecular dynamics (MD) simulation was conducted, and the results showed that Zn(en)Cl2 remained bound to the DNA binding pocket all through the process.

A New Complex Design of Fe (II) Isoleucine Dithiocarbamate as a Novel Anticancer and Antivirus against SARSCOV-2 (COVID-19).

BACKGROUND: This study was carried out to synthesize a new complex of Fe(II) with isoleucine dithiocarbamate ligand and to determine its potential as an anticancer and antiviral agent for SARSCOV-2. METHODS: The synthesized complexes were then characterized by UV-vis and FT-IR spectroscopy and their melting points. The value of the conductivity of the complex compound is also determined. Anti-cancer activity was tested in vitro and molecular docking. Its potential as an antiviral against SARSCOV-2 was also carried out by molecular docking. Pharmacokinetics/ADMET properties were also carried out on the complex. RESULT: Spectral results showed the successful synthesis of Fe(II) isoleucine dithiocarbamate complex. The complex produced UV-vis spectra at 268 and 575 nm, and the IR data at 399-599 cm-1 showed the coordination between the Fe(II) atoms with sulphur, nitrogen and oxygen of the isoleucine dithiocarbamate ligand. Fe(II) isoleucine dithiocarbamate had a cytotoxicity effect on the MCF-7 cell line (IC50 =613 µg/mL). The complex significantly caused morphological changes in the breast cancer cell line, finally leading to cell apoptosis. CONCLUSION: Cytotoxic test of Fe(II) isoleucine dithiocarbamate showed moderate anticancer activity on MCF-7 cancer cells and showed antiviral activity against SARSCOV-2 by interfering with spike glycoprotein -ACE2 receptors, and inhibiting major proteases and 3Clpro.