Computational study of the ring opening mechanism of substituted temolozolomide, TMZ-R (R = Cl, OH, CF3) in water solvent
- Authors
- Mavudila, Romain; Muya, Jules Tshishimbi; Chung, Hoeil; Kasende, Okuma Emile
- Issue Date
- Oct-2019
- Publisher
- ELSEVIER
- Keywords
- Temozolomide derivatives; Transition state; Relative energy; Ring opening
- Citation
- CHEMICAL PHYSICS LETTERS, v.732, pp.1 - 8
- Indexed
- SCIE
SCOPUS
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 732
- Start Page
- 1
- End Page
- 8
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/147023
- DOI
- 10.1016/j.cplett.2019.136651
- ISSN
- 0009-2614
- 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.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 자연과학대학 > 서울 화학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/147023)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.