title: In Silico Identification of Novel Erlotinib Analogues Against Epidermal Growth Factor Receptor.
abstract: Cancer is one of the major health challenges in modern times. Considering its high mortality rate, many proteins that are linked to cancer have been targeted for therapy, with one of them being the epidermal growth factor receptor (EGFR). A drug that is currently in the market for the treatment of non-small cell lung cancer and targets EGFR is erlotinib. In a quest for improved efficacy of erlotinib, herein we report molecular docking studies of thirteen erlotinib analogues by modification of the alkyne and anilino groups, all of which displayed better binding affinity than erlotinib. We identified aziridinyl analogue (S)- 13B: with the best binding energy of all the analogues studied.
authors: King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia.
authors: Ishfaq A
authors: IA
authors: Sheikh
authors: King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia hmahassan@kau.edu.sa.
authors: Hani Mutlak A
authors: HM
authors: Hassan
mesh_terms: D000595:Amino Acid Sequence; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D003198:Computer Simulation; D066246:ErbB Receptors / Q000037:antagonists & inhibitors* / Q000737:chemistry; D000069347:Erlotinib Hydrochloride / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D006801:Humans
chemical_list: D000970:Antineoplastic Agents; D000069347:Erlotinib Hydrochloride; D066246:ErbB Receptors
keywords: EGFR; Erlotinib analogues; docking