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) | Viewed by 9075
Special Issue Editors
Interests: 2D-QSAR; 3D-QSAR; Hansch analysis; Free–Wilson; structure–activity relationships; CoMFA; CoMSIA; drug design; molecular docking; molecular dynamics; medicinal chemistry; heterocycles; benzimidazole; organic synthesis; cancer
Special Issues, Collections and Topics in MDPI journals
Interests: synthesis of benzimidazole-core derivatives as novel cannabinoid system modulators; in silico studies of cannabinoid receptors; allosteric modulation in CB1 GPCR receptors
Interests: medicinal chemistry; microwave assisted organic synthesis; heterocyclic synthesis; drug design; CNS pathologies; in vitro and in vivo pharmacology
Special Issues, Collections and Topics in MDPI journals
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
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Keywords
- QSAR
- Synthesis
- Bioactive compounds
- Benzimidazole
- GPCR
- Docking
- Heterocycles
- Drug discovery
- Rational design
- Hansch Analysis
- CoMFA
- CoMSIA
- CADD
- Agonists
- Antagonists
- Inverse Agonists
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