Computer-aided structural comparisons of clonidine and guanfacine with cyclazocine

• Published in: Journal of molecular graphics Vol. 4; no. 1; pp. 21 - 27
• Main Authors: V Cheney, B, Kalantar, J
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 1986
• Subjects: clonidine; cyclazocine; guanfacine; molecular graphics; structural comparisons; α 2 adrenergic agonists; clonidine; molecular graphics; α 2 adrenergic agonists; structural comparisons; guanfacine; cyclazocine
• ISSN: 0263-7855
• DOI: 10.1016/0263-7855(86)80089-3

Although clonidine and guanfacine are known to be potent α 2 adrenergic agonists, clonidine has been observed to have certain opiate-like actions which differentiate it from guanfacine. If clonidine produces some of its effects through a weak association with opioid receptors, it should possess structural features resembling those of opiate drugs. Computer graphics has been used to compare the α 2, adrenergic agonists with cyclazocine - a drug exhibiting high affinity for several subtypes of the opioid receptor. An ab initio quantum mechanical procedure was employed to characterize the molecules under study. Structural similarities and differences are noted that may play an important role in binding at opioid and α 2 adrenergic receptors.