Homology Modeling of Cannabinoid Receptors: Discovery of Cannabinoid Analogues for Therapeutic Use

Chang, Chia‐en A.; Ai, Rizi; Gutierrez, Michael; Marsella, Michael J.

doi:10.1007/978-1-61779-465-0_35

Cited by 11 publications

(7 citation statements)

References 59 publications

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“…Homology modeling is commonly applied in structure-based drug discovery to predict target structures that are important in diseases [40–41]. Homology modeling of HIV protease from a distantly-related structure has been used in the design of inhibitors for this structure [42].…”

Section: Reviewmentioning

confidence: 99%

Computational methods in drug discovery

Leelananda

Lindert

2016

Beilstein J. Org. Chem.

468

309

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The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has made available a substantial amount of sequence data that can be used in various drug discovery projects. Additionally, increasing knowledge of biological structures, as well as increasing computer power have made it possible to use computational methods effectively in various phases of the drug discovery and development pipeline. The importance of in silico tools is greater than ever before and has advanced pharmaceutical research. Here we present an overview of computational methods used in different facets of drug discovery and highlight some of the recent successes. In this review, both structure-based and ligand-based drug discovery methods are discussed. Advances in virtual high-throughput screening, protein structure prediction methods, protein–ligand docking, pharmacophore modeling and QSAR techniques are reviewed.

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Section: Reviewmentioning

confidence: 99%

Computational methods in drug discovery

Leelananda

Lindert

2016

Beilstein J. Org. Chem.

468

309

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“…A primary concern is the possibility that overregulation might slow new drug development or inadvertent regulation of common over-the-counter medications. Since cannabinoids are promising novel therapeutic agents (Chang et al, 2012; Engeli, 2012; Mackie, 2006), overregulation could be particularly troublesome for this class of compounds.…”

Section: Legislationmentioning

confidence: 99%

Spice drugs are more than harmless herbal blends: A review of the pharmacology and toxicology of synthetic cannabinoids

Seely¹,

Lapoint²,

Moran³

et al. 2012

Progress in Neuro-Psychopharmacology and Biological Psychiatry

415

338

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“K2” and “Spice” drugs (collectively hereafter referred to as Spice) represent a relatively new class of designer drugs that have recently emerged as popular alternatives to marijuana, otherwise characterized as “legal highs”. These drugs are readily available on the Internet and sold in many head shops and convenience stores under the disguise of innocuous products like herbal blends, incense, or air fresheners. Although package labels indicate “not for human consumption”, the number of intoxicated people presenting to emergency departments is dramatically increasing. The lack of validated and standardized human testing procedures and an endless supply of potential drugs of abuse are primary reasons why researchers find it difficult to fully characterize clinical consequences associated with Spice. While the exact chemical composition and toxicology of Spice remains to be determined, there is mounting evidence identifying several synthetic cannabinoids as causative agents responsible for psychoactive and adverse physical effects. This review provides updates of the legal status of common synthetic cannabinoids detected in Spice and analytical procedures used to test Spice products and human specimens collected under a variety of clinical circumstances. The pharmacological and toxicological consequences of synthetic cannabinoid abuse are also reviewed to provide a future perspective on potential short- and long-term implications.

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“…Up to late 2007, the CB1 receptor model was built based on bovine rhodopsin, a GPCR, because of its available high-resolution structure as a template for CB1 receptor modeling [10,11,[13][14][15][16]. In recent years, with more GPCR structures being crystallized, new templates such as human adenosine A 2A receptor (AA 2A R) and ␤ 2 adrenergic receptor (␤ 2 AR) have become available [12,17,18].…”

Section: Introductionmentioning

confidence: 99%