title: Molecular modeling study bioactive natural product of khellin analogues as a novel potential pharmacophore of EGFR inhibitors.
abstract: Khelline is naturally occurring furochromone exhibited significant Epidermal Growth Factor Receptor (EGFR) inhibitory activity. The newly synthesized compounds 2-5 displayed the most potent EGFR inhibitory activity on MCF-7 and HeLa. In vitro study against 59 different human tumour cell lines derived from nine cancer type in NCI (USA), which was presented and documented. Molecular docking simulation was performed to position compounds 1-5 into the EGFR active site to determine the probable binding mode.
authors.affiliation: Department of Chemistry, Faculty of Science, Ain Shams University , Abbassia, Cairo , Egypt.
authors.forename: Abdel-Sattar S Hamad
authors.initials: AS
authors.lastname: Elgazwy
authors.forename: Mastoura M
authors.initials: MM
authors.lastname: Edrees
authors.forename: Nasser S M
authors.initials: NS
authors.lastname: Ismail
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D001688:Biological Products / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D004305:Dose-Response Relationship, Drug; D004354:Drug Screening Assays, Antitumor; D066246:ErbB Receptors / Q000037:antagonists & inhibitors*; D006367:HeLa Cells; D006801:Humans; D007666:Khellin / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D061986:MCF-7 Cells; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D001688:Biological Products; D007666:Khellin; D066246:ErbB Receptors