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

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

2023 Journal of Biomolecular Structure and Dynamics Vol. 41 Issue 22 Article Cited by 23 Quartile

Abstract

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. © 2023 Informa UK Limited, trading as Taylor & Francis Group.

Affiliations

Doctoral Program, Department of Chemistry, Faculty of Mathematics, and Natural Science, Hasanuddin University, Makassar, Indonesia; Department of Biology Education, Faculty of Teacher Training and Education, Universitas Puangrimaggalatung, Sengkang, Indonesia; Department of Chemistry, Faculty of Mathematics, and Natural Science, Hasanuddin University, Makassar, Indonesia; Solar Energy Research Institute, Universiti Kebangsaan Malaysia, UKM, Selangor, Bangi, Malaysia; Research Centre for Electrical Power and Mechatronics, Institute of Science (LIPI), Bandung, Indonesia g Research Center of Smart Molecules and Natural Genetic Resources, Brawijaya University, Malang, Indonesia; Medical Laboratory Technology, Faculty of Health Technology, Megarezky University, Makassar, Indonesia; OKU Selatan District Health Office, Faculty of Pharmacy, Pancasila University, Jakarta, Indonesia; Department of Pharmacy, Faculty of Medicine, Ibrahimy University, Indonesia; SMONAGENES Research Center, Universitas Brawijaya, Malang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Makassar, Makassar, Indonesia