Rizal Irfandi, Indah Raya, Ahyar Ahmad, Ahmad Fudholi, Suriati Eka Putri, Sulistiani Jarre, Dewi Ratih Tirto Sari
Caspase is a cysteine protease involved in inflammatory signaling as well as cell death (apoptosis) programs. Cell proliferation and even cancer cell metastasis can be triggered by reduced caspase-8 activity. The goal of this study was to use molecular docking to identify the interaction of the Zn(II) prolineditiocarbamate complex with caspase-8. The three-dimensional structure of the Zn(II)prolinedithiocarbamate complex was predicted using canonical SMILE with the Cheminfo online tool (O=C(O)C1CCCN1C2S[Zn]S2) and modeled using online corina. To evaluate its potential anticancer action, the complex compound's structure interacted with the protein caspase-8. The protein's 3D structure was retrieved using the ID 1QDU from the Protein Data Bank (PDB) database. The interaction of the Zn(II)Prolineditiocarbamate complex with caspase-8 was discovered via molecular docking at amino acid residues GLU324, THR393, GLN388, THR262, PHE327, and LEU329. The hydrogen and hydrophobic bond seen in Zn(II)prolinedithiocarbamate - Caspase-8 has a bond energy of - 209 kJ/mol. The Zn(II)Prolineditiocarbamate complex could be a potential anticancer drug, according on molecular docking data. However, more research is needed to figure out how the Zn(II)Prolineditiocarbamate complex works against cancer cell target proteins. Zn(II)prolinedithiocarbamate compounds inhibit corona virus infection by inhibiting the binding of ACE-2 receptors with spike glycoproteins and main proteases. © 2024 American Institute of Physics Inc.. All rights reserved.
Doctoral Program, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Hasanuddin University, Jalan Perintis Kemerdekaan Km. 20, Makassar, 90245, Indonesia; Department of Biology Education, Faculty of Teacher Training and Education, Universitas Puangrimaggalatung, Sengkang, 90915, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Hasanuddin University, Jalan Perintis Kemerdekaan Km. 20, Makassar, 90245, Indonesia; Solar Energy Research Institute, Universiti Kebangsaan Malaysia, UKM, Selangor, Bangi, 43600, Malaysia; Research Centre for Electrical Power and Mechatronics, Institute of Science (LIPI), Bandung, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Makassar, Jalan Daeng Tata Raya Makassar, Makassar, 90244, Indonesia; Department of Pharmacy, Faculty of Medical Science, Universitas Ibrahimy, Situbondo, Indonesia; Research Center of SMONAGENES, Brawijaya University, Malang, Indonesia
