Literature DB >> 26428874

Exploring clotrimazole-based pharmacophore: 3D-QSAR studies and synthesis of novel antiplasmodial agents.

Simone Brogi1, Margherita Brindisi1, Bhupendra P Joshi2, Salvatore Sanna Coccone2, Silvia Parapini3, Nicoletta Basilico4, Ettore Novellino5, Giuseppe Campiani6, Sandra Gemma7, Stefania Butini1.   

Abstract

We report herein the generation and validation of a 3D-QSAR model based on a set of antimalarials previously described by us and characterized by a clotrimazole-based pharmacophore. A novel series of derivatives was synthesized and showed activity against Plasmodium falciparum chloroquine-sensitive (CQ-S) and chloroquine-resistant (CQ-R) strains. Gratifyingly, compounds 35a-c showed interesting activity against P. falciparum CQ-R strains with improved predicted physico-chemical properties.
Copyright © 2015 Elsevier Ltd. All rights reserved.

Entities:  

Keywords:  3D-QSAR; Clotrimazole; Ligand-based; Malaria; Plasmodium falciparum

Mesh：

Substances：

Year:  2015        PMID： 26428874     DOI： 10.1016/j.bmcl.2015.09.007

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  4 in total

1.  Computational Tool for Fast in silico Evaluation of hERG K+ Channel Affinity.

Authors:  Giulia Chemi; Sandra Gemma; Giuseppe Campiani; Simone Brogi; Stefania Butini; Margherita Brindisi
Journal:  Front Chem       Date:  2017-02-23       Impact factor: 5.221

2.  Computational Approaches for Drug Discovery.

Authors:  Simone Brogi
Journal:  Molecules       Date:  2019-08-22       Impact factor: 4.411

3.  In silico study of subtilisin-like protease 1 (SUB1) from different Plasmodium species in complex with peptidyl-difluorostatones and characterization of potent pan-SUB1 inhibitors.

Authors:  Simone Brogi; Simone Giovani; Margherita Brindisi; Sandra Gemma; Ettore Novellino; Giuseppe Campiani; Michael J Blackman; Stefania Butini
Journal:  J Mol Graph Model       Date:  2016-01-19       Impact factor: 2.518

4.  Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors.

Authors:  Hajar Sirous; Giuseppe Campiani; Simone Brogi; Vincenzo Calderone; Giulia Chemi
Journal:  Molecules       Date:  2020-04-22       Impact factor: 4.411
  4 in total

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