title: Computer design and syntheses of antiulcer compounds. 2nd Communication: N-substituted N'-[3-[3-(1-piperidinomethyl)phenoxy]propyl]ureas.
abstract: The in vitro and in vivo antiulcer effect of a series of N-substituted N'3-[3-(1-piperidinomethyl)phenoxy]propyl]ureas was modeled by making use of the OASIS computer system for QSAR analysis. Various research schemes were employed depending on structural representation of chemicals under investigation, such as non-protonated (neutral), protonated at the piperidine and urea fragmental nitrogens, and with intramolecular hydrogen binding. According to the modeling results, it is likely a variety of structural forms of antagonist molecules to take part in the receptor interaction. The QSAR study showed that the larger the electron acceptor properties of the nitrogen and oxygen atoms of the urea fragment, the higher is in vitro and in vivo activity of the antagonists.
authors.affiliation: Bourgas University of Technology, Bulgaria.
authors.forename: V
authors.initials: V
authors.lastname: Kamenska
authors.forename: Z
authors.initials: Z
authors.lastname: Nedyalkova
authors.forename: T
authors.initials: T
authors.lastname: Invanov
authors.forename: O
authors.initials: O
authors.lastname: Mekenyan
mesh_terms: D000897:Anti-Ulcer Agents / Q000138:chemical synthesis / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D017076:Computer-Aided Design; D015195:Drug Design; D005753:Gastric Mucosa / Q000187:drug effects / Q000378:metabolism; D006635:Histamine H2 Antagonists / Q000138:chemical synthesis / Q000737:chemistry; D008968:Molecular Conformation; D011789:Quantum Theory; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D014508:Urea / Q000031:analogs & derivatives / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D000897:Anti-Ulcer Agents; D006635:Histamine H2 Antagonists; D014508:Urea