title: Perspectives in designing anti aggregation agents as Alzheimer disease drugs.
abstract: Ab initio molecular orbital calculations at the Hartree-Fock level have been performed for middle portion of amyloid beta that can be best utilized to design intercalative type of preventive drug molecules. Metal induced self assemblage tendency of 16-23 residues' piece of Abeta and its affinity for different metal ions have been investigated in detail. Based on energetics of self aggregation and charge complementarity aspects, two intercalative type of lead compounds have been designed; their preventive mode of actions have been predicted and compared to other drugs of this category. Designed compounds may also exercise their preventive action by removing metal toxicity. Exact mode of action would perhaps depend on relative concentrations of metal ion and amyloid beta.
authors.affiliation: Department of Chemistry, University Institute of Engineering and Technology, CSJM University, Kanpur-208024, UP, India. arpitayadav@yahoo.co.in
authors.forename: A
authors.initials: A
authors.lastname: Yadav
authors.forename: M
authors.initials: M
authors.lastname: Sonker
mesh_terms: D000544:Alzheimer Disease / Q000188:drug therapy*; D000595:Amino Acid Sequence; D016229:Amyloid beta-Peptides / Q000737:chemistry* / Q000378:metabolism*; D015195:Drug Design; D006801:Humans; D008670:Metals / Q000494:pharmacology; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D055503:Protein Multimerization; D011789:Quantum Theory
chemical_list: D016229:Amyloid beta-Peptides; D008670:Metals