title: Pharmacophores modeling in terms of prediction of theoretical physico-chemical properties and verification by experimental correlations of novel coumarin derivatives produced via Betti's protocol.
abstract: A general, simple and straight forward approach to new substituted coumarin derivatives via Betti's condensation reaction of aromatic aldehydes, coumarin and ammonia precursors has been demonstrated successfully under mild reaction conditions. All the synthesized molecules were characterized on the basis of IR, (1)H NMR, (13)C NMR, Mass spectrometry and Elemental data. We have reported the design and calculated molecular properties of some coumarin derivatives on the basis of hypothetical antibacterial pharmacophores, structures which were designed to interact with both of gram positive and gram negative bacteria. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles and other physico-chemical properties of drugs are described and verified experimentally.
authors.affiliation: Department of Chemistry, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033, India. parvezali_81@yahoo.com
authors.forename: Ali
authors.initials: A
authors.lastname: Parvez
authors.forename: Jyotsna
authors.initials: J
authors.lastname: Meshram
authors.forename: Vandana
authors.initials: V
authors.lastname: Tiwari
authors.forename: Javed
authors.initials: J
authors.lastname: Sheik
authors.forename: Rajendra
authors.initials: R
authors.lastname: Dongre
authors.forename: Moulay H
authors.initials: MH
authors.lastname: Youssoufi
authors.forename: Taibi
authors.initials: T
authors.lastname: Ben Hadda
mesh_terms: D000447:Aldehydes / Q000737:chemistry; D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D055598:Chemical Phenomena; D003374:Coumarins / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D007097:Imines / Q000737:chemistry; D013057:Spectrum Analysis; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
chemical_list: D000447:Aldehydes; D000900:Anti-Bacterial Agents; D003374:Coumarins; D007097:Imines; C030123:coumarin