Chemistry Reference
In-Depth Information
126. Sloane BF, Moin K, Krepela E, Rozhin J (1990) Cathepsin-B and its endogenous inhibitors -
the role in tumor malignancy. Cancer Metastasis Rev 9(4):333-352
127. Otto HH, Schirmeister T (1997) Cysteine proteases and their inhibitors. Chem Rev 97
(1):133-171
128. Powers JC, Asgian JL, Ekici OD, James KE (2002) Irreversible inhibitors of serine, cysteine,
and threonine proteases. Chem Rev 102(12):4639-4750. doi:
10.1021/cr010182v
129. Yamamoto A, Tomoo K, Matsugi K, Hara T, In Y, Murata M, Kitamura K, Ishida T (2002)
Structural basis for development of cathepsin B-specific noncovalent-type inhibitor: crystal
structure of cathepsin B-E64c complex. Biochim Biophys Acta 1597(2):244-251
130. Vahtras O, Almlof J, Feyereisen MW (1993) Integral approximations for LCAO-SCF
calculations. Chem Phys Lett 213(5-6):514-518
131. Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B (2008) Atomistic
insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the
regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. J Phys
Chem B 112(17):5458-5469. doi:
10.1021/Jp711287c
132. Mladenovic M, Ansorg K, Fink RF, Thiel W, Schirmeister T, Engels B (2008) Atomistic
insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the
stereoselectivity of epoxide-based inhibitors. J Phys Chem B 112(37):11798-11808.
doi:
10.1021/Jp803895f
133. Mladenovic M, Schirmeister T, Thiel S, Thiel W, Engels B (2007) The importance of the
active site histidine for the activity of epoxide- or aziridine-based inhibitors of cysteine
proteases. Chemmedchem 2(1):120-128. doi:
10.1002/cmdc.200600159
134. Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B (2008) On the origin of the
stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study. J Am
Chem Soc 130(27):8696-8705. doi:
10.1021/ja711043x
135. Ishida T, Sakaguchi M, Yamamoto D, Inoue M, Kitamura K, Hanada K, Sadatome T (1988)
Conformation of Ethyl (+)-(2S, 3S)-3-(1-N-(3-methylbutyl)amino leucyl-carbonyl)oxirane-
2-carboxylate (Loxistatin), a cysteine protease inhibitor - X-ray crystallographic and H-1
nuclear magnetic resonance studies. J Chem Soc Perkin Trans 2(6):851-857
136. Helten H, Schirmeister T, Engels B (2005) Theoretical studies about the influence of
different ring substituents on the nucleophilic ring opening of three-membered heterocycles
and possible implications for the mechanisms of cysteine protease inhibitors. J Org Chem 70
(1):233-237. doi:
10.1021/Jo048373w
137. Helten H, Schirmeister T, Engels B (2004) Model calculations about the influence of protic
environments on the alkylation step of epoxide, aziridine, and thiirane based cysteine
protease inhibitors. J Phys Chem A 108(38):7691-7701. doi:
10.1021/Jp048784g
138. de Vries AH, Sherwood P, Collins SJ, Rigby AM, Rigutto M, Kramer GJ (1999) Zeolite
structure and reactivity by combined quantum-chemical-classical calculations. J Phys Chem
B 103(29):6133-6141
139. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Rob MA, Cheeseman JR,
Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi
J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H,
Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda
Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V,
Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg
JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK,
Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford
S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin
RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill
PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03.
Gaussian, Inc., Wallingford, CT
