Organic Chemistry, Cancer Research, Molecular Medicine, Inorganic Chemistry
108
Scopus Publications
Scopus Publications
Nickel-based Enzymes and Compounds: Antimicrobial Potential, Biomedical Applications, and Toxicity Risks Sara Abdolmaleki, Alireza Aliabadi, Rasoul Motahari, Samad Khaksar Mini Reviews in Medicinal Chemistry, 2026 Nickel-dependent enzymes are a class of metalloenzymes that require nickel as a key component for their biological activity. These enzymes are essential for various biochemical processes in certain organisms, particularly bacteria, archaea, and some eukaryotes. To date, nine nickel- dependent enzymes involved in both redox and non-redox reactions have been characterized. By targeting these enzymes, researchers aim to develop innovative strategies to combat bacterial infections and reduce reliance on conventional antibiotics. Hydrogenases and urease are two key enzymes that show promise in addressing antibiotic-resistant bacteria, due to their crucial roles in microbial metabolism and survival. In this context, synthetic nickel-containing nanoparticles, complexes, and metal-organic frameworks demonstrate promising antibacterial properties by releasing nickel ions that disrupt bacterial membranes and metabolism, leading to cell death through oxidative stress and ROS formation. This review systematically compiles and analyses current literature on nickel-based compounds, focusing on their enzymatic roles, biological functions, antimicrobial mechanisms, medical and dental applications, and associated toxicities. In clinical applications, nickel-based alloys are valued for their strength and biocompatibility but may also cause allergic reactions and oxidative damage. Monitoring nickel release and developing nickel-free or lowrelease alternatives is essential for sensitive individuals. Nickel compounds present a dual threat to human health, as they are required in trace amounts but are harmful in larger quantities. Nickel deficiency can impair the development and function of enzymes, while excessive exposure increases the risk of oxidative stress, intestinal damage, and cancer.
Synthesis, in silico studies, and in vitro biological evaluation of newly-designed 5-amino-1H-tetrazole-linked 5-fluorouracil analog as a potential antigastric-cancer agent Javad Nowdehi, Elaheh Mosaddegh, Samad Khaksar, Masoud Torkzadeh-Mahani, Maria Beihaghi, et al. Journal of Biomolecular Structure and Dynamics, 2025 5-Fluorouracil (5FU) is a chemotherapy drug used to treat various cancers, such as colorectal, prostate, skin, pancreas, and stomach, as an ointment or solution. However, its consumption has several side effects. Therefore, a new derivative of fluorouracil containing 5-Amino-1H-tetrazole was designed and synthesized through multi-step synthesis to reduce urea excretion and toxicity. The effectiveness of the synthesized drug on the Adenocarcinoma gastric cell line (AGS) gastric cancer cell line was evaluated using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) test, which showed that the new 5-fluorouracil (5FU) analog, with an IC50 of 15.67 µg/mL, is more effective in inhibiting the proliferation of AGS cells after 24 h compared to both synthesized and reported 5FU. In addition, In-silico studies showed that the new 5FU derivative based on amino tetrazole, with a binding energy of -7.2 kcal/mol, exhibits greater anti-cancer activity against the BCL2 enzyme than 5FU, with a binding energy of - 4.8 kcal/mol. It is predicted that the new 5FU derivative will be effective in treating gastric and colorectal cancers. The new derivative of the 5-fluorouracil drug was characterized and identified using FTIR and NMR spectroscopy.Communicated by Ramaswamy H. Sarma.
Anti-quorum sensing effects of SidA protein on Escherichia coli receptors: in silico analysis Mohsen Yazdani, Maria Beihaghi, Nazanin Ataee, Mahsa Zabetian, Samad Khaksar, et al. Journal of Biomolecular Structure and Dynamics, 2025 Quorum sensing enables cell-cell communication in bacteria and regulates biofilm formation. Biofilm production promotes pathogenicity of Escherichia coli and causes infections. However, antibiotic resistance limits conventional treatment efficacy against biofilm infections. Quorum quenching offers an alternative by disrupting quorum sensing signals. Allicin, extracted from garlic, possesses antimicrobial and anti-quorum sensing properties. This study employed molecular docking and dynamics simulations to investigate allicin's interaction with the E. coli quorum sensing system, specifically targeting the cytoplasmic SidA receptor protein. SidA binds to N-acyl-homoserine lactone ligands and regulates quorum sensing in E. coli. The crystal structure of SidA was obtained from the PDB. Molecular docking revealed that allicin competitively binds to the ligand-binding pocket of SidA. Simulations analyzed the effects of allicin binding on SidA stability and affinity for N-acyl-homoserine lactones over 200 ns. Parameters like RMSD, RMSF, and hydrogen bonding indicated SidA was more stable when bound to allicin compared to unbound. Binding free energies suggested allicin reduced SidA's affinity for native ligands. Therefore, allicin binding to SidA alters its conformation and inhibits interaction with N-acyl-homoserine lactones, disrupting quorum sensing signaling and biofilm production in E. coli.Communicated by Ramaswamy H. Sarma.
Unveiling the promising anticancer effect of copper-based compounds: a comprehensive review Sara Abdolmaleki, Alireza Aliabadi, Samad Khaksar Journal of Cancer Research and Clinical Oncology, 2024 Copper is a necessary micronutrient for maintaining the well-being of the human body. The biological activity of organic ligands, especially their anticancer activity, is often enhanced when they coordinate with copper(I) and (II) ions. Copper and its compounds are capable of inducing tumor cell death through various mechanisms of action, including activation of apoptosis signaling pathways by reactive oxygen species (ROS), inhibition of angiogenesis, induction of cuproptosis, and paraptosis. Some of the copper complexes are currently being evaluated in clinical trials for their ability to map tumor hypoxia in various cancers, including locally advanced rectal cancer and bulky tumors. Several studies have shown that copper nanoparticles can be used as effective agents in chemodynamic therapy, phototherapy, hyperthermia, and immunotherapy. Despite the promising anticancer activity of copper-based compounds, their use in clinical trials is subject to certain limitations. Elevated copper concentrations may promote tumor growth, angiogenesis, and metastasis by affecting cellular processes.
Manufacturing of Nanocomposites by Electrospinning Fariborz Sharifianjazi, Amirhossein Esmaeilkhanian, Mehdi Reisi Nafchi, Leila Bazli, Pouran Pourhakkak, et al. Chemical Physics of Polymer Nanocomposites Processing Morphology Structure Thermodynamics Rheology Volume III, 2024
Nanomaterials and 3D printing F. Sharifianjazi, L. Bazli, A. Esmaeilkhanian, S. Khaksar, F. Sadeghi, et al. 3D Printing and Sustainable Product Development, 2023
An efficient one-pot synthesis of BIS (indolyl)methanes catalyzed by ionic liquid with multi-SO3 H groups under ambient temperature in water World Applied Sciences Journal, 2011
An efficient one-pot synthesis of 14-aryl or alkyl-14-H-dibenzo[α,j] xanthenes catalyzed by Ionic liquid with multi-SO 3H groups under ambient temperature Oriental Journal of Chemistry, 2011
