Abstract
A conformational analysis of four N2-phenyl-(substituted)-guanine (PHG) derivatives, which are herpes simplex virus thymidine kinase inhibitors (HSV TK), was performed mainly with the semiempirical AM1 method. Nonempirical (ab initio) HF and MP2 calculations were employed to refine some of the results obtained with the semiempirical method. The two dihedral angles that connect the phenyl and the guanine rings were varied for systematic conformational search. Four stable conformations were found: C1 (θ1=184°; θ2=58°); C2(θ1=174°; θ2=127°); C3(θ1=186°; θ2=233°) and C4(θ1=176°; θ2=303°), in which θ1=N1−C2−N11−C1′, and θ2=C2−N11−C1′−C2′. The conformation C3 was found to be equivalent to the bioactive conformation proposed in a previous paper.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
