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Special Issue "CADD of Benzimidazole and other Heterocyclic Compounds Targeting GPCRs"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (15 June 2018)

Special Issue Editors

Guest Editor
Dr. Jaime Mella Raipan

Instituto de Química y Bioquímica, Universidad de Valparaíso, Valparaíso, Chile
Website | E-Mail
Interests: development of 3D-QSAR models; docking based design; synthesis of heterocycles; synthesis of benzimidazoles; GPCR ligands; beta-3 adrenergic receptor
Guest Editor
Dr. David Pessoa Mahana

Pontificia Universidad Católica de Chile
Website | E-Mail
Phone: +56226864391
Interests: synthesis of benzimidazole-core derivatives as novel cannabinoid system modulators; in silico studies of cannabinoid receptors; allosteric modulation in CB1 GPCR receptors
Guest Editor
Dr. Gonzalo Recabarren Gajardo

Pontificia Universidad Católica de Chile
Website | E-Mail
Interests: development of 5-HT1A and 5-HT6 receptor antagonists; synthesis of indazole, indole and azaindole derivatives; development of inhibitors of 11β-HSD1; structural elucidation of bacterial metabolites of environmentally-relevant species

Special Issue Information

Dear Colleagues,

G protein-coupled receptors (GPCRs) are membrane proteins that serve as very important links through which cellular signal transduction mechanisms are activated. GPCRs are characterized by seven membrane-spanning domains with an extracellular N terminus and a cytoplasmic C terminus.

In human beings, there are more than 800 different GPCRs, located in different systems, which participate in functions as varied as vision, smell, and taste, and neurological, cardiovascular, endocrine and reproductive functions. This ubiquity makes GPCRs the main objective of pharmacological development, being the target of approximately 40% of all modern drugs.

Nowadays, Computer-Aided Drug Discovery/design methods (CADD) have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Among the heterocyclic systems proposed through CADD techniques are benzimidazoles. The properties of benzimidazole and its derivatives have been studied over more than one hundred years. Benzimidazole derivatives are useful intermediates/subunits for the development of molecules of pharmaceutical or biological interest.

In this Special Issue are presented theoretical and experimental articles that report on computer-aided drug design and synthesis of benzimidazole compounds with biological activity in GPCRs.

Dr. Jaime Mella Raipan
Dr. David Pessoa Mahana
Dr. Gonzalo Recabarren Gajardo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • QSAR
  • Synthesis
  • Bioactive compounds
  • Benzimidazole
  • GPCR
  • Docking
  • Heterocycles
  • Drug discovery
  • Rational design
  • Hansch Analysis
  • CoMFA
  • CoMSIA
  • CADD
  • Agonists
  • Antagonists
  • Inverse Agonists

Published Papers (1 paper)

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Open AccessFeature PaperArticle Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human β3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles
Molecules 2018, 23(5), 1191; https://doi.org/10.3390/molecules23051191
Received: 11 April 2018 / Revised: 10 May 2018 / Accepted: 13 May 2018 / Published: 16 May 2018
PDF Full-text (9876 KB) | HTML Full-text | XML Full-text | Supplementary Files
The wide tissue distribution of the adrenergic β3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and cancer. Currently, there is only one drug on the market, mirabegron, approved for the
[...] Read more.
The wide tissue distribution of the adrenergic β3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and cancer. Currently, there is only one drug on the market, mirabegron, approved for the treatment of OAB. In the present study, we have carried out an extensive structure-activity relationship analysis of a series of 41 aryloxypropanolamine compounds based on three-dimensional quantitative structure-activity relationship (3D-QSAR) techniques. This is the first combined comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) study in a series of selective aryloxypropanolamines displaying anti-diabetes and anti-obesity pharmacological profiles. The best CoMFA and CoMSIA models presented values of r2ncv = 0.993 and 0.984 and values of r2test = 0.865 and 0.918, respectively. The results obtained were subjected to extensive external validation (q2, r2, r2m, etc.) and a final series of compounds was designed and their biological activity was predicted (best pEC50 = 8.561). Full article

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