Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 정회일 | - |
dc.date.accessioned | 2020-09-14T01:29:38Z | - |
dc.date.available | 2020-09-14T01:29:38Z | - |
dc.date.issued | 2019-10 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, v. 732, article no. UNSP 136651 | en_US |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.issn | 1873-4448 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0009261419306323?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/153849 | - |
dc.description.abstract | MP2/6-311 + G(d,p) was employed to study the mechanism of the initial step of ring opening of temozolomide (TMZ-H) and its substituted, TMZ-R (R = Cl, OH, CF3) analogues. The study reveals that the difference formation energies of substituted MTIC acids with respect to MTIC acid are ranging between 0.44 and 1.58 kcal/mol. The ring opening of TMZ-R along pathway-2 leads to the lowest conformer (D), whereas reactions along pathway-1 give rise to lower transition states. The barrier energies of TMZ-R are 1.60-3.75 kcal/mol larger than TMZ-H. The conformational analysis reveals that intramolecular hydrogen bonds do not have a stabilizing effect in water solvent. | en_US |
dc.description.sponsorship | This work was supported by the Korea Research Fellowship program funded by the Ministry of Science and ICT through the National Research Foundation of Korea (NRF-2015H1D3A1062502). The authors thank Dr R.T. Wheelhouse of School of Pharmacy, University of Bradford, Bradford, UK, and Prof. Steve Scheiner, Department of Chemistry & Biochemistry, Utah State University, Logan, USA for fruitful collaboration. JT Muya thanks Prof. Carol Parish for the support and permissions to use the facilities and computing resources of the University of Richmond, USA. | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.subject | Temozolomide derivatives | en_US |
dc.subject | Transition state | en_US |
dc.subject | Relative energy | en_US |
dc.subject | Ring opening | en_US |
dc.title | Computational study of the ring opening mechanism of substituted temolozolomide, TMZ-R (R = Cl, OH, CF3) in water solvent | en_US |
dc.type | Article | en_US |
dc.relation.volume | 732 | - |
dc.identifier.doi | 10.1016/j.cplett.2019.136651 | - |
dc.relation.page | 1-8 | - |
dc.relation.journal | CHEMICAL PHYSICS LETTERS | - |
dc.contributor.googleauthor | Mavudila, Romain | - |
dc.contributor.googleauthor | Muya, Jules Tshishimbi | - |
dc.contributor.googleauthor | Chung, Hoeil | - |
dc.contributor.googleauthor | Kasende, Okuma Emile | - |
dc.relation.code | 2019000191 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF NATURAL SCIENCES[S] | - |
dc.sector.department | DEPARTMENT OF CHEMISTRY | - |
dc.identifier.pid | hoeil | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.