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José Luis Medina-Franco

Publications and source records attributed to José Luis Medina-Franco.

5 recordsLinked to original sources
PubMed2006

Molecular modeling of some 1H-benzimidazole derivatives with biological activity against Entamoeba histolytica: a comparative molecular field analysis study.

Comparative molecular field analysis (CoMFA) was performed on a set of 1H-benzimidazole derivatives. Molecular modeling and 3D-QSAR were employed to determine the tautomeric form that would probably fit a target receptor in Entamoeba histolytica. CoMFA results suggest that the antiamoebic activity is favored with steric bulk at position 5 of the benzimidazole ring and low electron density on the group at position 2. To the best of our knowledge this is the first 3D-QSAR study performed for benzimidazoles as antiamoebic agents. The CoMFA models derived will be very valuable to design new and more potent compounds against E. histolytica.

Algorithms↗
PubMed2006

Hierarchical strategy for identifying active chemotype classes in compound databases.

A general methodology is presented for analyzing patterns of activity in compound databases, which is based on the use of structural chemotypes and provides a focused, hierarchical classification of active compounds. Each node in the hierarchical tree corresponds to a specific chemotype and is labeled by a unique code or identifier. All chemotypes at a given level of the hierarchy define equivalence classes, and those of higher structural resolution have a strict parent-child (i.e. subset) relationship to those of lower resolution. Active chemotypes contain a relatively high proportion of actives and are characterized through the use of enrichment plots. These plots show the relationship of occupancy to activity enrichment for a set of chemotypes at a given level of structural resolution. Paths through the hierarchy from chemotypes of lower to those of higher structural resolution (e.g. reduced cyclic system skeletons --> cyclic system skeletons --> cyclic systems --> complete molecules) are unique. Unique paths in the hierarchy that only pass through active chemotypes are called chains or paths of actives. These chains provide links for identifying structurally related active compounds at increasing levels of structural resolution. Analysis of actives can also be carried out at any specific level of structural resolution deemed appropriate by the investigator. Chemotype codes can be used to search compound databases for new molecules possessing these codes or sets of hierarchically related codes. An example, based on the NCI AIDS database, is presented that illustrates the general approach and provides a more detailed description of several interesting classes of active chemotypes and their inter-relationships.

Chemistry Techniques, Analytical↗
PubMed2005

Molecular docking of the highly hypolipidemic agent alpha-asarone with the catalytic portion of HMG-CoA reductase.

Docking experiments using a number of published crystal structures of HMG-CoA reductase with the potent hypocholesterolemic agent alpha-asarone are described. The results indicate that alpha-asarone binds in the enzyme's active site. The methoxy groups play a key role in the binding and probably also in its biological activity, as shown by extensive SAR studies reported for analogues of alpha-asarone. The docking results will be valuable for the structure-based design of novel hypolipidemic agents.

Allylbenzene Derivatives↗
PubMed2004

Flexible docking of pyridinone derivatives into the non-nucleoside inhibitor binding site of HIV-1 reverse transcriptase.

Potent non-nucleoside reverse transcriptase inhibitors (NNRTIs) of the pyridinone derivative type were docked into nine NNRTIs binding pockets of HIV-1 reverse transcriptase (RT) structures. The docking results indicate that pyridinone analogues adopt a butterfly conformation and share the same binding mode as the crystal inhibitors in the pocket geometries of nevirapine, 1051U91, 9-Cl-TIBO, Cl-alpha-APA, efavirenz, UC-781, and S-1153. The results are in agreement with the data concerning mutational and structure-activity relationships available for pyridinone analogues and aid in the understanding, at the molecular level, of the biological response of published hybrid pyridinone molecules. Strategies to design further pyridinone derivatives active against RT containing mutations are discussed.

Anti-HIV Agents↗