Biomaterial Database

QSAR and molecular modelling of antimuscarinic 7-amino-1-hydroxy-5-heptyn-2-ones. 1993

P P Mager, and H Mager, and H Walther

Institute of Pharmacology and Toxicology of the University, Leipzig, Germany.

A profile of antimuscarinic response and its duration of action of substituted 7-amino-1-hydroxy-5-heptyn-2-ones can be correlated against the molecular space, partial energy of the nitrogen atom of the side chain, and the STERIMOL parameters maximum width and length. The molecules are conformationally rigid in the low-energy state which seems to be condition for specific interactions with accessory binding sites of the muscarinic M3 receptor. The agents can be activated energetically to more flexible compounds which may favor covalent binding to the catalytic center of the M3 receptor. On the basis of the results obtained, a common pharmacophore of three structurally diverse classes of M3 antagonists is proposed. The matrix of optimized Cartesian coordinates of a molecule can be transformed to a vector-valued observation which can be applied to develop quantitative conformation-activity relationships.

UI	MeSH Term	Description	Entries
D008333	Mandelic Acids	Analogs or derivatives of mandelic acid (alpha-hydroxybenzeneacetic acid).	Acids, Mandelic
D008958	Models, Molecular	Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.	Molecular Models,Model, Molecular,Molecular Model
D008968	Molecular Conformation	The characteristic three-dimensional shape of a molecule.	Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D010276	Parasympatholytics	Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.	Antispasmodic,Antispasmodic Agent,Antispasmodic Drug,Antispasmodics,Parasympathetic-Blocking Agent,Parasympathetic-Blocking Agents,Parasympatholytic,Parasympatholytic Agent,Parasympatholytic Drug,Spasmolytic,Spasmolytics,Antispasmodic Agents,Antispasmodic Drugs,Antispasmodic Effect,Antispasmodic Effects,Parasympatholytic Agents,Parasympatholytic Drugs,Parasympatholytic Effect,Parasympatholytic Effects,Agent, Antispasmodic,Agent, Parasympathetic-Blocking,Agent, Parasympatholytic,Agents, Antispasmodic,Agents, Parasympathetic-Blocking,Agents, Parasympatholytic,Drug, Antispasmodic,Drug, Parasympatholytic,Drugs, Antispasmodic,Drugs, Parasympatholytic,Effect, Antispasmodic,Effect, Parasympatholytic,Effects, Antispasmodic,Effects, Parasympatholytic,Parasympathetic Blocking Agent,Parasympathetic Blocking Agents
D012044	Regression Analysis	Procedures for finding the mathematical function which best describes the relationship between a dependent variable and one or more independent variables. In linear regression (see LINEAR MODELS) the relationship is constrained to be a straight line and LEAST-SQUARES ANALYSIS is used to determine the best fit. In logistic regression (see LOGISTIC MODELS) the dependent variable is qualitative rather than continuously variable and LIKELIHOOD FUNCTIONS are used to find the best relationship. In multiple regression, the dependent variable is considered to depend on more than a single independent variable.	Regression Diagnostics,Statistical Regression,Analysis, Regression,Analyses, Regression,Diagnostics, Regression,Regression Analyses,Regression, Statistical,Regressions, Statistical,Statistical Regressions
D002627	Chemistry, Physical	The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.	Physical Chemistry,Chemistries, Physical,Physical Chemistries
D006168	Guinea Pigs	A common name used for the genus Cavia. The most common species is Cavia porcellus which is the domesticated guinea pig used for pets and biomedical research.	Cavia,Cavia porcellus,Guinea Pig,Pig, Guinea,Pigs, Guinea
D000480	Alkynes	Hydrocarbons with at least one triple bond in the linear portion, of the general formula Cn-H2n-2.	Acetylenic Compounds,Alkyne,Acetylenes
D000818	Animals	Unicellular or multicellular, heterotrophic organisms, that have sensation and the power of voluntary movement. Under the older five kingdom paradigm, Animalia was one of the kingdoms. Under the modern three domain model, Animalia represents one of the many groups in the domain EUKARYOTA.	Animal,Metazoa,Animalia
D001665	Binding Sites	The parts of a macromolecule that directly participate in its specific combination with another molecule.	Combining Site,Binding Site,Combining Sites,Site, Binding,Site, Combining,Sites, Binding,Sites, Combining