Computer-Aided Drug Discovery and Design Targeting Ion Channels
Ion channels are widely expressed in living cells and play critical roles in various cellular biological functions. Dysfunctional ion channels can cause a variety of diseases, making ion channels attractive targets for drug discovery. Computational approaches, such as molecular docking and molecular...
Saved in:
Published in | Current topics in medicinal chemistry Vol. 16; no. 16; p. 1819 |
---|---|
Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United Arab Emirates
01.07.2016
|
Subjects | |
Online Access | Get more information |
Cover
Loading…
Abstract | Ion channels are widely expressed in living cells and play critical roles in various cellular biological functions. Dysfunctional ion channels can cause a variety of diseases, making ion channels attractive targets for drug discovery. Computational approaches, such as molecular docking and molecular dynamic simulations, provide economic and efficient tools for finding modulators of ion channels and for elucidating the action mechanisms of small molecules. In this review, we focus primarily on four types of ion channels (voltage-gated, ligand-gated, acid-sensing, and virus matrix 2 ion channels). The current advancements in computer-aided drug discovery and design targeting ion channels are summarized. First, ligand-based studies for drug design are briefly outlined. Then, we focus on the structurebased studies targeting pore domains, endogenous binding sites and allosteric sites of ion channels. Moreover, we also review the contribution of computational methods to the field of ligand binding and unbinding pathways of ion channels. Finally, we propose future developments for the field. |
---|---|
AbstractList | Ion channels are widely expressed in living cells and play critical roles in various cellular biological functions. Dysfunctional ion channels can cause a variety of diseases, making ion channels attractive targets for drug discovery. Computational approaches, such as molecular docking and molecular dynamic simulations, provide economic and efficient tools for finding modulators of ion channels and for elucidating the action mechanisms of small molecules. In this review, we focus primarily on four types of ion channels (voltage-gated, ligand-gated, acid-sensing, and virus matrix 2 ion channels). The current advancements in computer-aided drug discovery and design targeting ion channels are summarized. First, ligand-based studies for drug design are briefly outlined. Then, we focus on the structurebased studies targeting pore domains, endogenous binding sites and allosteric sites of ion channels. Moreover, we also review the contribution of computational methods to the field of ligand binding and unbinding pathways of ion channels. Finally, we propose future developments for the field. |
Author | Yang, Huaiyu Zhang, Qiansen Gao, Zhaobing |
Author_xml | – sequence: 1 givenname: Qiansen surname: Zhang fullname: Zhang, Qiansen – sequence: 2 givenname: Zhaobing surname: Gao fullname: Gao, Zhaobing email: zbgao@simm.ac.cn organization: CAS Key Laboratory of Receptor Research, Shanghai Institute of MateriaMedica, Chinese Academy of Sciences, Shanghai 201203, China. zbgao@simm.ac.cn – sequence: 3 givenname: Huaiyu surname: Yang fullname: Yang, Huaiyu email: hyyang@simm.ac.cn organization: Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China. hyyang@simm.ac.cn |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26975507$$D View this record in MEDLINE/PubMed |
BookMark | eNo1j81Kw0AURgdRtFZfQcYHiN75n6ykpFULBTd1XWYyd2KgmYRJIvTtVdTNd-AsDnzX5Dz1CQm5Z_DAmZGPTGkLXGum9c-AYIpJLqQ-IwtmjSgkL-UlueK6NEqBWZCnqu-GecJcrNqAga7z3NB1O9b9J-YTdelb4dg2ie5dbnBqU0O3faLVh0sJj-MNuYjuOOLtH5fk_Xmzr16L3dvLtlrtCi8ZmwrpbGBWSS9r0BLAo40qiMhc7UvNnUAXa85NrAWCtwaCcxqM5MpqoSDyJbn77Q6z7zAchtx2Lp8O_0_4F3ALSPY |
CitedBy_id | crossref_primary_10_3389_fphar_2022_939555 crossref_primary_10_3390_membranes13040434 crossref_primary_10_1021_acs_chemrev_8b00630 crossref_primary_10_3390_toxins10010008 |
ContentType | Journal Article |
DBID | CGR CUY CVF ECM EIF NPM |
DOI | 10.2174/1568026616666160315142346 |
DatabaseName | Medline MEDLINE MEDLINE (Ovid) MEDLINE MEDLINE PubMed |
DatabaseTitle | MEDLINE Medline Complete MEDLINE with Full Text PubMed MEDLINE (Ovid) |
DatabaseTitleList | MEDLINE |
Database_xml | – sequence: 1 dbid: NPM name: PubMed url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database – sequence: 2 dbid: EIF name: MEDLINE url: https://proxy.k.utb.cz/login?url=https://www.webofscience.com/wos/medline/basic-search sourceTypes: Index Database |
DeliveryMethod | no_fulltext_linktorsrc |
EISSN | 1873-4294 |
ExternalDocumentID | 26975507 |
Genre | Journal Article Review |
GroupedDBID | CGR CUY CVF ECM EIF NPM |
ID | FETCH-LOGICAL-b411t-4a8d1854b4c06400be8f5d3f1acb962a3eafc227fc3e0b870daa60742586350f2 |
IngestDate | Tue Jul 04 17:50:44 EDT 2023 |
IsPeerReviewed | true |
IsScholarly | true |
Issue | 16 |
Language | English |
LinkModel | OpenURL |
MergedId | FETCHMERGED-LOGICAL-b411t-4a8d1854b4c06400be8f5d3f1acb962a3eafc227fc3e0b870daa60742586350f2 |
PMID | 26975507 |
ParticipantIDs | pubmed_primary_26975507 |
PublicationCentury | 2000 |
PublicationDate | 2016-07-01 |
PublicationDateYYYYMMDD | 2016-07-01 |
PublicationDate_xml | – month: 07 year: 2016 text: 2016-07-01 day: 01 |
PublicationDecade | 2010 |
PublicationPlace | United Arab Emirates |
PublicationPlace_xml | – name: United Arab Emirates |
PublicationTitle | Current topics in medicinal chemistry |
PublicationTitleAlternate | Curr Top Med Chem |
PublicationYear | 2016 |
Score | 2.2277725 |
SecondaryResourceType | review_article |
Snippet | Ion channels are widely expressed in living cells and play critical roles in various cellular biological functions. Dysfunctional ion channels can cause a... |
SourceID | pubmed |
SourceType | Index Database |
StartPage | 1819 |
SubjectTerms | Animals Binding Sites - drug effects Computer-Aided Design Drug Discovery Humans Ion Channels - antagonists & inhibitors Ion Channels - metabolism |
Title | Computer-Aided Drug Discovery and Design Targeting Ion Channels |
URI | https://www.ncbi.nlm.nih.gov/pubmed/26975507 |
Volume | 16 |
hasFullText | |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1ZS8NAEF48QHwRxftiBd8kmmNzPUnxKkKLQgt9K7vZ3dIH06LpQ_31zuRubfF4CSGbhCTfZvLNZOYbQi6ZJZVyZWhwS0mDSZOBHQy0waXrmyq0fRFhvXOr7TW77Lnn9qp027S6JBHX0efCupL_oArbAFeskv0DsuVJYQOsA76wBIRh-SuMi5YMRmMogTjev08GKKcZYVrmNE8yxgSNq06a750mBwDaWFEQZzLKlUpBrtOUjMao2zyMi7_uqB9SNIX7FmV-hcn1URWTPfE08ArDWFU2KC1KvndzwofTST3OYHllTip8JjLbGPiOAZ8vNmM8vfokqZtCoA7hIhuNPhCGC1wvMJEdgP_kpb2ugbrZThaPrGE3fkvBs73QR-m1n0fn5LOLoVWy6gfY26P90togF_mF3Cy9DFSJzg-d8zhS5tHZJlu5y0AbGf47ZEXFu-R2FnuK2NMSewrY0wx7WmJPAXtaYL9Huo8PnbumkTfDMASzrMRgPJDArZhgEf58NYUKtCsdbfFIhJ7NHcV1ZNu-jhxlCrDCknMPAx9uAJzS1PY-WYtHsTok1NU249q0NAsFYxH4WBaQePBtQ1dwONEROcjutz_OFE_6xZM4XjpyQjarSXNK1jW8YuoM-FoiztNn_gXtlz0- |
link.rule.ids | 780 |
linkProvider | National Library of Medicine |
openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Computer-Aided+Drug+Discovery+and+Design+Targeting+Ion+Channels&rft.jtitle=Current+topics+in+medicinal+chemistry&rft.au=Zhang%2C+Qiansen&rft.au=Gao%2C+Zhaobing&rft.au=Yang%2C+Huaiyu&rft.date=2016-07-01&rft.eissn=1873-4294&rft.volume=16&rft.issue=16&rft.spage=1819&rft_id=info:doi/10.2174%2F1568026616666160315142346&rft_id=info%3Apmid%2F26975507&rft_id=info%3Apmid%2F26975507&rft.externalDocID=26975507 |