title: Lead compound design for TPR/COX dual inhibition.
abstract: The modes of action of TxA2 antagonists and COX-2 inhibitors were studied utilizing flexible ligand docking with postdocking minimization and ab initio interaction energy calculations. The resulting increased understanding of their binding interactions led to the design of a lead compound with chemical moieties that allowed efficient binding to both the thromboxane receptor and the COX-2 enzyme. This compound is derived from allicin, a natural component of garlic, and is a good starting point for the development of anti-inflammatory drugs with fewer side effects or improved cardiovascular drugs.
authors.affiliation: Department of Chemistry, University Institute of Engineering and Technology, CSJM University, Kanpur, 208024, India. abhaykrishna51@gmail.com
authors.forename: Abhay
authors.initials: A
authors.lastname: Krishna
authors.forename: Arpita
authors.initials: A
authors.lastname: Yadav
mesh_terms: D051546:Cyclooxygenase 2 / Q000737:chemistry; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004220:Disulfides; D015195:Drug Design; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D011487:Protein Conformation; D017482:Receptors, Thromboxane / Q000037:antagonists & inhibitors* / Q000737:chemistry; D013441:Sulfinic Acids / Q000737:chemistry / Q000494:pharmacology; D013816:Thermodynamics; D013928:Thromboxane A2 / Q000037:antagonists & inhibitors / Q000737:chemistry
chemical_list: D016861:Cyclooxygenase Inhibitors; D004220:Disulfides; D008024:Ligands; D017482:Receptors, Thromboxane; D013441:Sulfinic Acids; C006452:allicin; D013928:Thromboxane A2; D051546:Cyclooxygenase 2; C496540:PTGS2 protein, human