The potential role of in silico approaches to identify novel bioactive molecules from natural resources
In recent years, integration of in silico approaches to natural product (NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecula...
Gespeichert in:
| Veröffentlicht in: | Future medicinal chemistry 2017-09, Vol.9 (14), p.1665-1686 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1686 |
|---|---|
| container_issue | 14 |
| container_start_page | 1665 |
| container_title | Future medicinal chemistry |
| container_volume | 9 |
| creator | Olğaç, Abdurrahman Orhan, Ilkay Erdogan Banoglu, Erden |
| description | In recent years, integration of in silico approaches to natural product (NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecular properties and chemical space localizations. Virtual screening and target fishing approaches were successful in recognizing the untold macromolecular targets for NPs to exploit the unmet therapeutic needs. Developments in molecular docking and scoring methods along with molecular dynamics enabled to predict the target-ligand interactions more accurately taking into consideration the remarkable structural complexity of NPs. Hence, innovative in silico strategies have contributed valuably to the NP research in drug discovery processes as reviewed herein. [Formula: see text]. |
| doi_str_mv | 10.4155/fmc-2017-0124 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1932843706</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1932843706</sourcerecordid><originalsourceid>FETCH-LOGICAL-c293t-c7cdef1a1b8a5a37678bfd03a19b6361fe790f3d80c30efade73e36ff3b8eefe3</originalsourceid><addsrcrecordid>eNo9kD1PwzAQhi0EolXpyIo8sgTsOImdEVV8SZVYymw5zpkaOXGwk0r99zgq9JY76Z57dXoQuqXkoaBl-Wg6neWE8ozQvLhAS8rLKhN1zi_PM60XaB3jN0nFclFX5TVa5EIUlBRiib52e8CDH6EfrXI4eAfYG2x7HK2z2mM1DMErvYeIR49tO4PmiHt_AIcbm1ajPQDu0qGeXKJM8B3u1TiFOQ-in4KGeIOujHIR1n99hT5fnnebt2z78fq-edpmOq_ZmGmuWzBU0UaoUjFecdGYljBF66ZiFTXAa2JYK4hmBIxqgTNglTGsEQAG2Ardn3LT1z8TxFF2NmpwTvXgpyhpnSQUjJMqodkJ1cHHGMDIIdhOhaOkRM56ZdIrZ71y1pv4u7_oqemgPdP_MtkvfMR4og</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1932843706</pqid></control><display><type>article</type><title>The potential role of in silico approaches to identify novel bioactive molecules from natural resources</title><source>MEDLINE</source><source>PubMed Central</source><creator>Olğaç, Abdurrahman ; Orhan, Ilkay Erdogan ; Banoglu, Erden</creator><creatorcontrib>Olğaç, Abdurrahman ; Orhan, Ilkay Erdogan ; Banoglu, Erden</creatorcontrib><description>In recent years, integration of in silico approaches to natural product (NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecular properties and chemical space localizations. Virtual screening and target fishing approaches were successful in recognizing the untold macromolecular targets for NPs to exploit the unmet therapeutic needs. Developments in molecular docking and scoring methods along with molecular dynamics enabled to predict the target-ligand interactions more accurately taking into consideration the remarkable structural complexity of NPs. Hence, innovative in silico strategies have contributed valuably to the NP research in drug discovery processes as reviewed herein. [Formula: see text].</description><identifier>ISSN: 1756-8919</identifier><identifier>EISSN: 1756-8927</identifier><identifier>DOI: 10.4155/fmc-2017-0124</identifier><identifier>PMID: 28841048</identifier><language>eng</language><publisher>England</publisher><subject>Acetylcholinesterase - chemistry ; Acetylcholinesterase - metabolism ; Biological Products - chemistry ; Databases, Factual ; Drug Discovery ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Binding ; Small Molecule Libraries - chemistry ; Structure-Activity Relationship</subject><ispartof>Future medicinal chemistry, 2017-09, Vol.9 (14), p.1665-1686</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c293t-c7cdef1a1b8a5a37678bfd03a19b6361fe790f3d80c30efade73e36ff3b8eefe3</citedby><cites>FETCH-LOGICAL-c293t-c7cdef1a1b8a5a37678bfd03a19b6361fe790f3d80c30efade73e36ff3b8eefe3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28841048$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Olğaç, Abdurrahman</creatorcontrib><creatorcontrib>Orhan, Ilkay Erdogan</creatorcontrib><creatorcontrib>Banoglu, Erden</creatorcontrib><title>The potential role of in silico approaches to identify novel bioactive molecules from natural resources</title><title>Future medicinal chemistry</title><addtitle>Future Med Chem</addtitle><description>In recent years, integration of in silico approaches to natural product (NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecular properties and chemical space localizations. Virtual screening and target fishing approaches were successful in recognizing the untold macromolecular targets for NPs to exploit the unmet therapeutic needs. Developments in molecular docking and scoring methods along with molecular dynamics enabled to predict the target-ligand interactions more accurately taking into consideration the remarkable structural complexity of NPs. Hence, innovative in silico strategies have contributed valuably to the NP research in drug discovery processes as reviewed herein. [Formula: see text].</description><subject>Acetylcholinesterase - chemistry</subject><subject>Acetylcholinesterase - metabolism</subject><subject>Biological Products - chemistry</subject><subject>Databases, Factual</subject><subject>Drug Discovery</subject><subject>Humans</subject><subject>Ligands</subject><subject>Molecular Docking Simulation</subject><subject>Molecular Dynamics Simulation</subject><subject>Protein Binding</subject><subject>Small Molecule Libraries - chemistry</subject><subject>Structure-Activity Relationship</subject><issn>1756-8919</issn><issn>1756-8927</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNo9kD1PwzAQhi0EolXpyIo8sgTsOImdEVV8SZVYymw5zpkaOXGwk0r99zgq9JY76Z57dXoQuqXkoaBl-Wg6neWE8ozQvLhAS8rLKhN1zi_PM60XaB3jN0nFclFX5TVa5EIUlBRiib52e8CDH6EfrXI4eAfYG2x7HK2z2mM1DMErvYeIR49tO4PmiHt_AIcbm1ajPQDu0qGeXKJM8B3u1TiFOQ-in4KGeIOujHIR1n99hT5fnnebt2z78fq-edpmOq_ZmGmuWzBU0UaoUjFecdGYljBF66ZiFTXAa2JYK4hmBIxqgTNglTGsEQAG2Ardn3LT1z8TxFF2NmpwTvXgpyhpnSQUjJMqodkJ1cHHGMDIIdhOhaOkRM56ZdIrZ71y1pv4u7_oqemgPdP_MtkvfMR4og</recordid><startdate>201709</startdate><enddate>201709</enddate><creator>Olğaç, Abdurrahman</creator><creator>Orhan, Ilkay Erdogan</creator><creator>Banoglu, Erden</creator><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>201709</creationdate><title>The potential role of in silico approaches to identify novel bioactive molecules from natural resources</title><author>Olğaç, Abdurrahman ; Orhan, Ilkay Erdogan ; Banoglu, Erden</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c293t-c7cdef1a1b8a5a37678bfd03a19b6361fe790f3d80c30efade73e36ff3b8eefe3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Acetylcholinesterase - chemistry</topic><topic>Acetylcholinesterase - metabolism</topic><topic>Biological Products - chemistry</topic><topic>Databases, Factual</topic><topic>Drug Discovery</topic><topic>Humans</topic><topic>Ligands</topic><topic>Molecular Docking Simulation</topic><topic>Molecular Dynamics Simulation</topic><topic>Protein Binding</topic><topic>Small Molecule Libraries - chemistry</topic><topic>Structure-Activity Relationship</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Olğaç, Abdurrahman</creatorcontrib><creatorcontrib>Orhan, Ilkay Erdogan</creatorcontrib><creatorcontrib>Banoglu, Erden</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Future medicinal chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Olğaç, Abdurrahman</au><au>Orhan, Ilkay Erdogan</au><au>Banoglu, Erden</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The potential role of in silico approaches to identify novel bioactive molecules from natural resources</atitle><jtitle>Future medicinal chemistry</jtitle><addtitle>Future Med Chem</addtitle><date>2017-09</date><risdate>2017</risdate><volume>9</volume><issue>14</issue><spage>1665</spage><epage>1686</epage><pages>1665-1686</pages><issn>1756-8919</issn><eissn>1756-8927</eissn><abstract>In recent years, integration of in silico approaches to natural product (NP) research reawakened the declined interest in NP-based drug discovery efforts. In particular, advancements in cheminformatics enabled comparison of NP databases with contemporary small-molecule libraries in terms of molecular properties and chemical space localizations. Virtual screening and target fishing approaches were successful in recognizing the untold macromolecular targets for NPs to exploit the unmet therapeutic needs. Developments in molecular docking and scoring methods along with molecular dynamics enabled to predict the target-ligand interactions more accurately taking into consideration the remarkable structural complexity of NPs. Hence, innovative in silico strategies have contributed valuably to the NP research in drug discovery processes as reviewed herein. [Formula: see text].</abstract><cop>England</cop><pmid>28841048</pmid><doi>10.4155/fmc-2017-0124</doi><tpages>22</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1756-8919 |
| ispartof | Future medicinal chemistry, 2017-09, Vol.9 (14), p.1665-1686 |
| issn | 1756-8919 1756-8927 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1932843706 |
| source | MEDLINE; PubMed Central |
| subjects | Acetylcholinesterase - chemistry Acetylcholinesterase - metabolism Biological Products - chemistry Databases, Factual Drug Discovery Humans Ligands Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding Small Molecule Libraries - chemistry Structure-Activity Relationship |
| title | The potential role of in silico approaches to identify novel bioactive molecules from natural resources |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-27T00%3A10%3A30IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20potential%20role%20of%20in%20silico%20approaches%20to%20identify%20novel%20bioactive%20molecules%20from%20natural%20resources&rft.jtitle=Future%20medicinal%20chemistry&rft.au=Ol%C4%9Fa%C3%A7,%20Abdurrahman&rft.date=2017-09&rft.volume=9&rft.issue=14&rft.spage=1665&rft.epage=1686&rft.pages=1665-1686&rft.issn=1756-8919&rft.eissn=1756-8927&rft_id=info:doi/10.4155/fmc-2017-0124&rft_dat=%3Cproquest_cross%3E1932843706%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1932843706&rft_id=info:pmid/28841048&rfr_iscdi=true |