MOLY-An Interactive System for Molecular Analysis

Dyott, Thomas M.; Stuper, A. J.; Zander, G. S.

doi:10.1021/ci60021a009

Cited by 23 publications

(4 citation statements)

References 2 publications

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“…Using chiral high-resolution gas chromatography, it was found that TC1 was present as a racemic mixture (ER = 1.02 ± 0.02) in the technical product while in penguin a preference for the later eluting enantiomer (TC1-2) was observed (ER = 0.74 ± 0.03). That Hp-Sed (TC1) was found to be one of the major toxaphene components in penguin and seal is not surprising because, like T2 and T12, two CHB‘s known for their persistance in marine mammals ( , ), Hp-Sed has the same staggered 2- exo ,3- endo ,5- exo ,6- endo ring configuration. CHBs possessing this stuctural feature should be less vulnerable to both metabolism by anaerobic reductive dechlorination and by oxidative processes (CYP2B-type metabolism).…”

Section: Resultsmentioning

confidence: 99%

“…Support for this interpretation of the NMR spectra is provided by molecular mechanics calculations. The Molecular Modeling Pro program is based on the MOLY minimizer (19). The structures were derived by alternately performing conformational analysis (rigid rotor model) on the rotating chloromethyl groups and then minimizing the strain energy in the structures.…”

Section: Resultsmentioning

confidence: 99%

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Characterization of Two Major Toxaphene Components in Treated Lake Sediment

Stern

Loewen

Miskimmin

et al. 1996

Environ. Sci. Technol.

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The structures of two environmentally significant toxaphene congeners, namely, a hexachlorobornane (Hx-Sed) and a heptachlorobornane (Hp-Sed), from the sediment of two lakes located in Alberta, Canada, have been characterized by 1H NMR and mass spectrometries. Both lakes were treated in the early 1960s by the addition of toxaphene, as a pesticide, to the water column at low microgram per liter concentrations. Highest toxaphene concentrations were found in sediments of both lakes in slices dated to the early 1960s. In these slices, the chromatographic pattern resembled that of the toxaphene standard while, in more recent slices, the number of chlorinated bornane (CHB) peaks was greatly reduced, with the two most prominent peaks corresponding to 2-exo,3-endo,6-exo,8c,9b(or 8b, 9c),10a-hexachlorobornane and 2-exo,3-endo,5-exo,6-endo,8c,9b(or 8b, 9c),10a-heptachlorobornane. Hx-Sed has previously been identified as one of the major reductive dechlorination metabolites of toxicant B (2-exo,3-endo,6,6,8c,9b,10a-heptachlorobornane), one of the most toxic components of the technical mixture. Never before, however, has it been identified as a persistent contaminant in the environment.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Characterization of Two Major Toxaphene Components in Treated Lake Sediment

Stern

Loewen

Miskimmin

et al. 1996

Environ. Sci. Technol.

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“…1): 4-phenylpiperidines (PP); 3,3-diphenylpropylamines (DPA); diamines (DA); and several miscellaneous classes. The problem of deciding whether or not these drugs bind to a unique receptor site remains obscure for both pharmacologists and s P 2 P 3 Douglas et al, 1977Gund and Shen, 1977Gund et al, 1979aSmith et al, 1979Gund and Veber, 1979bLumma et al, 1978Veber et al, 1978Veber, 1980Freidinger and Veber, 1979Hahn and Gund, 1974Stuper et al, 1979Dyott et al, 1980Eaton and Pensak, 1978Nordby and Hodges, 1975 Nordby (to be published) Nordby and Hodges, 1975Cohen, 1979Rohrer et al, 1979Fullerton et al, 1979Fullerton et al. 1980Nichols et al, 1978Marshall et al, 1979Marshall, 1978Gorin and Marshall, 1977Cobb et al, 1978Sufrin et al, 1979Weaver et al, 1979Andrews, 1979bPauling, 1978Cody, 1979Humber et al, 1979Philipp et al, 1979 4 While several uniform receptor models [Feinberg et al, 1976;Galt, 19771 have been proposed, none of them can provide an explanation for the activity encountered in every structural class.…”

Section: A Opiate Receptor Modelingmentioning

confidence: 99%

Three‐dimensional computer modeling as an aid to drug design

Humblet¹,

Marshall²

1981

Drug Development Research

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Humblet, C., and G.R. Marshall: Three-dimensional computer modeling as an aid to drug design. Drug Dev. Res. 1:409-434, 1981. Three-dimensional computer graphic systems are an emerging tool in the design of therapeutic compounds. The molecular recognition process involved in drug receptor interaction implies a three-dimensional stereospecificity shared by a set of drugs of similar pharmacological action. In investigating the pharmacophore, it is therefore necessary to go beyond two-dimensional structures by including the description of the spatial properties of drugs. 410 Humblet and MarshallThis review describes both current and potential tools that a graphic computer can support to help the medicinal chemist in his structure-activity puzzle. An outline of the systems presently in use for this purpose and a summary of recent applications is given. Some current developments undertaken in our research group are presented in the field of opiates, GABA, clonidine, antipsychotics, and S-adenosyl-Lmethionine inhibitors.

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“…Various other algorithms convert 2D information taken from graphic screen (x, y,0 coordinates and configuration qualifiers) to an (x,y,z) set. For example, computer systems like MOLY, 23 MACROMODEL, 24 CAMSEQ, 25 MMMS, 26 and TUTORS 27 use similar approaches.…”

Section: Approaches To 3d Molecular Designmentioning

confidence: 99%

3D Molecular Design

Mekenyan

Veith

From Chemical Topology to Three-Dimensional Geometry

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MOLY-An Interactive System for Molecular Analysis

Cited by 23 publications

References 2 publications

Characterization of Two Major Toxaphene Components in Treated Lake Sediment

Characterization of Two Major Toxaphene Components in Treated Lake Sediment

Three‐dimensional computer modeling as an aid to drug design

3D Molecular Design

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