The cyclooxygenase (COX) enzymes are tumor markers, the inhibition of which can be used in the prevention and therapy of carcinogenesis. It was found that COX-1 and COX-2 are considered as targets for tumor inhibition. In anticancer therapy, plant compounds are considered that can inhibit their activity. Modeling of the COX-1 and COX-2 enzymes was carried out on the basis of molecular models of three-dimensional structures from the PDB database [PDB ID: 3KK6, 5f19] RCSB. For docking analysis, 3D ligand models were created using MarvinSketch based on the PubChem database [CID: 5280343, 5281654]. In silico experiments, for the first time, revealed the possible interaction and inhibition of COX-1 and COX-2 by quercetin and quercetin derivatives. Aspirin and Celecoxib [CID: 2244, 2662] were taken to compare the results. Possible biological activities and possible side effects of the ligands have been identified. It is noteworthy that Celecoxib is not active on the studied cell lines, while quercetin and quercetin derivatives are more active than Aspirin.
Breast cancer resistance protein (BCRP, ABCG2) is one of the ATP binding cassette (ABC) transporter proteins which involved in multi-drug resistance of cancer therapy. BCRP is expressed in various types of human cancer and inhibiting can be a solution to overcome multidrug resistance. Significant effort has been devoted to develop treatment strategies to overcome BCRP-mediated resistance. In addition, BCRP is expressed also in many normal tissues and plays an important role in drug absorption, distribution, and elimination. In order to design an effective cancer treatment strategy, a lot of flavones and their derivatives are used as anticancer drug compounds. One of the most promising flavonols is quercetin and quercetin semisynthetic derivatives which can inhibit the expression of BCRP.
The cyclooxygenase (COX) enzymes are tumor markers, the inhibition of which can be used in the prevention and therapy of carcinogenesis. It was found that COX-2 IS considered as targets for tumor inhibition. Aminopeptidase N (APN) is a type II membrane-bound metalloprotease associated with cancer, being identified as a cell marker on the surface of malignant myeloid cells and reached a high level of expression in progressive tumors. In anticancer therapy, plant compounds are considered that can inhibit their activity. Modeling of the COX-2 and APN enzymes was carried out on the basis of molecular models of three-dimensional structures from the PDB database [PDB ID: 5f19, 4fyq] RCSB. For docking analysis, 3D ligand models were created using MarvinSketch based on the PubChem database [CID: 5280343, 5281654]. In silico experiments, for the first time, revealed the possible interaction and inhibition of COX-2 and APN by quercetin and quercetin derivatives. Aspirin and Marimastat were taken to compare the results. Possible biological activities and possible side effects of the ligands have been identified.
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