Molecular docking analysis of α2-containing GABAA receptors with benzimidazoles derivatives
It is of interest to study the binding capacity of "3-[2-(2-Amino-1H-benzo[d]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one" (OXB2) with the active site of gamma-aminobutyric acid (GABA) located in the GABA type A receptor (GABAAR) in comparison with different GABAA subtypes. Optimal binding fe...
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| Veröffentlicht in: | Bioinformation 2020-08, Vol.16 (8), p.611-619 |
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| creator | Bouayyadi, Abdellatif Aliani, Aissam El Kasmi, Yassine Moussaif, Ahmed Abbadi, Najia El Mesfioui, Abdelhalim Essassi, El Mokhtar Mzibri, Mohammed El |
| description | It is of interest to study the binding capacity of "3-[2-(2-Amino-1H-benzo[d]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one" (OXB2) with the active site of gamma-aminobutyric acid (GABA) located in the GABA type A receptor (GABAAR) in comparison with different GABAA subtypes. Optimal binding features were observed with the α2β2γ2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (α3β2γ2 and α1β2γ2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (α2- and/or α3-containing receptors) linked molecules than with the subtype associated with sedation (α1-containing receptors). It is further noted that molecular dynamics simulation data of the complex (OXB2-GABAAR) shows adequate structural stability in aqueous environment. Moreover, relevant ADMET data is found adequate for further consideration. |
| doi_str_mv | 10.6026/97320630016611 |
| format | Article |
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Optimal binding features were observed with the α2β2γ2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (α3β2γ2 and α1β2γ2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (α2- and/or α3-containing receptors) linked molecules than with the subtype associated with sedation (α1-containing receptors). It is further noted that molecular dynamics simulation data of the complex (OXB2-GABAAR) shows adequate structural stability in aqueous environment. Moreover, relevant ADMET data is found adequate for further consideration.</description><identifier>ISSN: 0973-2063</identifier><identifier>ISSN: 0973-8894</identifier><identifier>EISSN: 0973-2063</identifier><identifier>DOI: 10.6026/97320630016611</identifier><identifier>PMID: 33214749</identifier><language>eng</language><publisher>Singapore: Biomedical Informatics</publisher><subject>Aqueous environments ; Benzimidazoles ; Binding ; Dynamic stability ; Molecular docking ; Molecular dynamics ; Receptors ; Structural stability ; γ-Aminobutyric acid ; γ-Aminobutyric acid A receptors</subject><ispartof>Bioinformation, 2020-08, Vol.16 (8), p.611-619</ispartof><rights>2020 Biomedical Informatics.</rights><rights>Copyright Biomedical Informatics Aug 2020</rights><rights>2020 Biomedical Informatics 2020</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2631-b7a760e7fa7758a833fd00f5eb3cb036cc4dbf58723df172c69d34b8835c6a1f3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7649024/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7649024/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,881,27901,27902,53766,53768</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33214749$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bouayyadi, Abdellatif</creatorcontrib><creatorcontrib>Aliani, Aissam El</creatorcontrib><creatorcontrib>Kasmi, Yassine</creatorcontrib><creatorcontrib>Moussaif, Ahmed</creatorcontrib><creatorcontrib>Abbadi, Najia El</creatorcontrib><creatorcontrib>Mesfioui, Abdelhalim</creatorcontrib><creatorcontrib>Essassi, El Mokhtar</creatorcontrib><creatorcontrib>Mzibri, Mohammed El</creatorcontrib><title>Molecular docking analysis of α2-containing GABAA receptors with benzimidazoles derivatives</title><title>Bioinformation</title><addtitle>Bioinformation</addtitle><description>It is of interest to study the binding capacity of "3-[2-(2-Amino-1H-benzo[d]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one" (OXB2) with the active site of gamma-aminobutyric acid (GABA) located in the GABA type A receptor (GABAAR) in comparison with different GABAA subtypes. Optimal binding features were observed with the α2β2γ2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (α3β2γ2 and α1β2γ2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (α2- and/or α3-containing receptors) linked molecules than with the subtype associated with sedation (α1-containing receptors). It is further noted that molecular dynamics simulation data of the complex (OXB2-GABAAR) shows adequate structural stability in aqueous environment. Moreover, relevant ADMET data is found adequate for further consideration.</description><subject>Aqueous environments</subject><subject>Benzimidazoles</subject><subject>Binding</subject><subject>Dynamic stability</subject><subject>Molecular docking</subject><subject>Molecular dynamics</subject><subject>Receptors</subject><subject>Structural stability</subject><subject>γ-Aminobutyric acid</subject><subject>γ-Aminobutyric acid A receptors</subject><issn>0973-2063</issn><issn>0973-8894</issn><issn>0973-2063</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpdkctKxDAUhoMoXka3LqXgxk3Hk0uTdiOM4g0UN7oTQpomGu00Y9KO6Fv5Ij6TGbygrnI458vPf86P0DaGMQfC9ytBCXAKgDnHeAmtQ-rki9byr3oNbcT4AMCwEMUqWqOUYCZYtY5uL31r9NCqkDVeP7ruLlOdal-ii5m32fsbybXveuW6xeh0cjiZZMFoM-t9iNmz6--z2nSvbuoa9ZqkYtaY4Oaqd3MTN9GKVW00W1_vCN2cHF8fneUXV6fnR5OLXBNOcV4LJTgYYVVyV6qSUtsA2MLUVNdAudasqW1RCkIbiwXRvGooq8uSFporbOkIHXzqzoZ6ahptuj6oVs6Cm6rwIr1y8u-kc_fyzs-l4KwCwpLA3pdA8E-Dib2cuqhN26rO-CFKwpJPAKBVQnf_oQ9-COlkC4pyXBAGJFHjT0oHH2Mw9scMBrkITv4NLn3Y-b3CD_6dFP0A3teUdQ</recordid><startdate>20200831</startdate><enddate>20200831</enddate><creator>Bouayyadi, Abdellatif</creator><creator>Aliani, Aissam El</creator><creator>Kasmi, Yassine</creator><creator>Moussaif, Ahmed</creator><creator>Abbadi, Najia El</creator><creator>Mesfioui, Abdelhalim</creator><creator>Essassi, El Mokhtar</creator><creator>Mzibri, Mohammed El</creator><general>Biomedical Informatics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QL</scope><scope>7QO</scope><scope>7T5</scope><scope>7TK</scope><scope>7TM</scope><scope>7TO</scope><scope>7U9</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>H94</scope><scope>M7N</scope><scope>P64</scope><scope>RC3</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20200831</creationdate><title>Molecular docking analysis of α2-containing GABAA receptors with benzimidazoles derivatives</title><author>Bouayyadi, Abdellatif ; 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Optimal binding features were observed with the α2β2γ2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (α3β2γ2 and α1β2γ2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (α2- and/or α3-containing receptors) linked molecules than with the subtype associated with sedation (α1-containing receptors). It is further noted that molecular dynamics simulation data of the complex (OXB2-GABAAR) shows adequate structural stability in aqueous environment. Moreover, relevant ADMET data is found adequate for further consideration.</abstract><cop>Singapore</cop><pub>Biomedical Informatics</pub><pmid>33214749</pmid><doi>10.6026/97320630016611</doi><tpages>9</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Aqueous environments Benzimidazoles Binding Dynamic stability Molecular docking Molecular dynamics Receptors Structural stability γ-Aminobutyric acid γ-Aminobutyric acid A receptors |
| title | Molecular docking analysis of α2-containing GABAA receptors with benzimidazoles derivatives |
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