References
- Bai M, Liang J, Xie L, et al. (2012). Efficient conducting channels formed by the π--π stacking in single [2,2]paracyclophane molecules. J Chem Phys 136:104701--9
- Baker WR, Mitscher LA. (1995). Indolo[2,1-b]quinazoline-6,12-dione antibacterial compounds and methods of use thereof. U.S. Patent 5,441,955
- Bandekar PP, Roopnarine KA, Parekh VJ, et al. (2010). Antimicrobial activity of Tryptanthrins in Escherichia coli. J Med Chem 47:3558–65
- Becke AD. (1988). Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–100
- Becke AD. (1993). Density functional thermochemistry III. The role of exact exchange. J Chem Phys 98:5648–52
- Beuming T, Sherman W. (2012). Current assessment of docking into GPCR crystal structures and homology models: successes, challenges, and guidelines. J Chem Inf Model 52:3263–77
- Bhattacharjee AK, Skanchy DJ, Jennings B, et al. (2002). Analysis of stereoelectronic properties, mechanism of action and phamacophore of synthetic indolo[2,1-b]quinazoline-6,12-dione derivatives in relation to antileishmanial activity using quantum chemical, cyclic voltametry and 3-D-QSAR CATALYST procedures. Bioorg Med Chem 10:1979–89
- Danz H, Stoyanova S, Wippich P, et al. (2001). Identification and isolation of the cyclooxygenase-2 inhibitory principle in Isatis tinctoria. Planta Med 67:411–16
- Dorn A, Vippagunta SR, Matile H, et al. (1998). A comparison and analysis of several ways to promote hematin (haem) polymerization and an assessment of its initiation in vitro. Biochem Pharmacol 55:737–47
- Escudero D, Frontera A, Quiñonero D, Deyà PM. (2008). On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes. Chem Phys Lett 455:325–30
- Frisch MJ, Trucks GW, Schlegel HB, et al. (2009). Gaussian 09, Revision A.02. Wallingford (CT): Gaussian, Inc
- Gilman RE, Novak MJ, Baum JC, Olson JA. (2008). Scanning tunneling microscopy of 8-fluoro[2,1-b]quinazolin-6-12-dione (8-Fluorotryptanthrin) at the graphite-solution interface: fully resolved molecular orbitals. J Phys Chem C 112:14545–8
- Hashem VI, Sinden RR. (2002). Chemotherapeutically induced deletion of expanded triplet repeats. Mut Res 508:107–19
- Hashem VI, Pytlos MJ, Klysik EA, et al. (2004). Chemotherapeutic deletion of CTG repeats in lymphoblasts cells from DM1 patients. Nucleic Acids Res 32:6334–46
- Hick RP, Nichols DA, DiTusa CA, et al. (2005). Evaluation of 4-azaindolo[2,1-b]quinazoline-6,12-diones’ interaction with hemin and hemozoin: a spectroscopic, x-ray crystallographic, and molecular modeling study. Internet Electron J Mol Des 4:751–64
- Honda G, Tabata M. (1979). Isolation of antifungal principle Tryptanthrin from Strobilanthes cusia O. Kuntze. Planta Med 36:85–90
- Ishihara T, Kohno K, Ushio S, et al. (2000). Tryptanthrin inhibits nitric oxide and prostaglandin E(2) synthesis by murine macrophages. Eur J Pharmacol 407:197–204
- Jennings A, Tennant M. (2007). Selection of molecules based on shape and electrostatic similarity: proof of concept of “electroforms”. J Chem Inf Model 47:1829–38
- Kamya PRN, Muchall HM. (2008). New insights into the use of (TD-)DFT for geometries and electronic structures of constrained π-stacked systems: [n.n]paracyclophanes. J Phys Chem A 112:13691–8
- Keal TW, Tozer DJ. (2003). The exchange-correlation potential in Kohn--Sham nuclear magnetic resonance shielding calculations. J Chem Phys 119:3015–24
- Keal TW, Tozer DJ. (2004). A semiempirical generalized gradient approximation exchange-correlation functional. J Chem Phys 121:5654–60
- Kimoto T, Hino K, Koya-Miyate S, et al. (2001). Cell differentiation and apoptosis of monocytic and promyelocytic leukemia cells (U-937 and HL-60) by Tryptanthrin, an active ingredient of Polygonum tinctorum Lour. Pathol Int 51:315–25
- Kitaura K, Morokuma K. (1976). A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Internat J Quantum Chem X:325–40
- Koya-Miyata S, Kimoto T, Micallef MJ, et al. (2001). Prevention of azomethane-induced intestinal tumors by a crude ethyl acetate extract and Tryptanthrin extracted from Polygonum tinctorum Lour. Anticancer Res 21:3295–300
- Lee C, Yang W, Parr RG. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–9
- Marin RM, Aquirre MF, Daza EE. (2008). Graph theoretical similarity approach to compare molecular electrostatic potentials. J Chem Inf Model 48:109–18
- Mitscher LA, Baker W. (1998). Tuberculosis: a search for novel therapy starting with natural products. Med Res Rev 18:363–74
- Morris GM, Huey R, Lindstrom W, et al. (2009). Autodock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30:2785–91
- Motoki T, Takami Y, Yagi Y, et al. (2005). Inhibition of hepatocyte growth factor induction in human dermal fibroblasts by Tryptanthrin. Biol Pharm Bull 28:260–6
- Novak MJ, Baum JC, Buhrow JR, Olson JA. (2006). Scanning tunneling microscopy of indolo[2,1-b]quinazolin-6,12-dione (Tryptanthrin) on HOPG: evidence of adsorption-induced enantioisomerization. Surf Sci 600:L269–73
- Perdew JP. (1986). Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B 33:8822–4
- Pitzer KK, Scovill JP, Kyle DE, Gerena L. (2001). Indolo[2,1-b]quinazole-6,12-dione antimalarial compounds and methods of treating malaria therewith. U.S. Patent 6,284,772
- Pitzer KK, Scovill JP, Kyle DE, Gerena L. (2003). Indolo[2,1-b]quinazole-6,12-dione antimalarial compounds and methods of treating malaria therewith. U.S. Patent 6,531,487
- Riley KE, Pitonak M, Cemy J, Hobza P. (2010). On the structure and geometry of biomolecular binding motifs (hydrogen-bonding, stacking, X-H…π): WFT and DFT calculations. J Chem Theory Comput 6:66–80
- Schindler F, Zahner H. (1971). Metabolic products of microorganisms. 91. Tryptanthrin, a Tryptophan derived antibiotic from Candida lypolytica. Arch Mikrobiol 79:187–203
- Scovill J, Blank E, Konnick M, et al. (2002). Antitrypanosomal activities of Tryptanthrins. Antimicrob Agents Chemother 46:882–3
- Sinden RR, Pytlos MJ, Potaman VN. (2006). Mechanisms of DNA repeat expansion. In: Fry M, Usdin K, eds. Human nucleotide expansion disorders. Berlin: Springer, 3–53
- Slater JC. (1974). International Series on Pure and Applied Physics, Vol. 4: The self-consistent field for molecules and solids. Quantum theory. New York: McGraw-Hill
- Sriranam K, Novak MJ, Baum JC, et al. (2013). Observations of the surface behavior and imaging of the lowest unoccupied molecular orbital of indolo[2,1-b]quinazolin-6,12-dione (Tryptanthrin) at the solution-graphite interface via scanning tunneling microscopy. Surf Sci 616:110–14
- Swart M, van der Wijst T, Guerra CF, Bickelhaupt FM. (2007). π--π stacking tackled with density functional theory. J Mol Model 13:1245–57
- Vosko SH, Wilk L, Nusair M. (1980). Accurate spin dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200–11