COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach
COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger s...
Gespeichert in:
| Veröffentlicht in: | Research journal of pharmacy and technology 2023-02, Vol.16 (2), p.529-534 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 534 |
|---|---|
| container_issue | 2 |
| container_start_page | 529 |
| container_title | Research journal of pharmacy and technology |
| container_volume | 16 |
| creator | Rajagopal, Kalirajan Kannan, R. Aparna, B. Varakumar, P. Pandiselvi, A. Gowramma, B. |
| description | COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger suit. The Glide module is used for docking, qikprop for in-silico ADMET screening and Prime MM-GB/SA to determine binding energy of ligands. From the results, many compounds are significantly binding with SARS-CoV-2 Mpro with high G-score when compared to one of the currently recommended drug for COVID19, Hydroxychloroquine (-5.47). From results, many compounds exhibited similar interactions with SARS-CoV-2 Mpro and the aminoacids between GLN19 and GLY143 plays major role for binding. The in-silico ADMET properties are within the recommended values. The MM-GBSA calculations for most of the potent inhibitors are stable. In conclusion, 1t,m,j,o are SARS-CoV-2 Mpro inhibitors and may be useful for significant COVID19 activity after further refinement. |
| doi_str_mv | 10.52711/0974-360X.2023.00090 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2832484119</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2832484119</sourcerecordid><originalsourceid>FETCH-LOGICAL-c196t-177f9e42352649b5fea122b5bfeb98af685c45bcba8c71afdf6c5ed98d7c2f213</originalsourceid><addsrcrecordid>eNo9kF1LwzAYhYMoOHQ_QQh43ZmkTdt4V-bXYLLhdHgX0jRxGVszk1SZ4H8322RX7-FwOIf3AeAKowElBcY3iBVZkubofUAQSQcIIYZOQO9onx41Ls9B3_tljKC8pCQre-B3OJmP7hLMYCWD-TJhC62GM7tWkCVVa1amtUI605hWeei72gcTuqAa-G3CAk63TvzYlYLiQ5jWBzirXmZwaOcEPkcDTp0NSnh1C6sWjtrEx0JpYbXZuFi7uARnWqy86v_fC_D2cP86fErGk8fRsBonErM8JLgoNFMZSSnJM1ZTrQQmpKa1VjUrhY7PyIzWshalLLDQjc4lVQ0rm0ISTXB6Aa4PvXH2s1M-8KXtXBsnOSnTCCLDmMUUPaSks947pfnGmbVwW44R38PmO5J8R5XvYPM97PQPf-dyBQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2832484119</pqid></control><display><type>article</type><title>COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach</title><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><creator>Rajagopal, Kalirajan ; Kannan, R. ; Aparna, B. ; Varakumar, P. ; Pandiselvi, A. ; Gowramma, B.</creator><creatorcontrib>Rajagopal, Kalirajan ; Kannan, R. ; Aparna, B. ; Varakumar, P. ; Pandiselvi, A. ; Gowramma, B.</creatorcontrib><description>COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger suit. The Glide module is used for docking, qikprop for in-silico ADMET screening and Prime MM-GB/SA to determine binding energy of ligands. From the results, many compounds are significantly binding with SARS-CoV-2 Mpro with high G-score when compared to one of the currently recommended drug for COVID19, Hydroxychloroquine (-5.47). From results, many compounds exhibited similar interactions with SARS-CoV-2 Mpro and the aminoacids between GLN19 and GLY143 plays major role for binding. The in-silico ADMET properties are within the recommended values. The MM-GBSA calculations for most of the potent inhibitors are stable. In conclusion, 1t,m,j,o are SARS-CoV-2 Mpro inhibitors and may be useful for significant COVID19 activity after further refinement.</description><identifier>ISSN: 0974-3618</identifier><identifier>EISSN: 0974-360X</identifier><identifier>EISSN: 0974-306X</identifier><identifier>DOI: 10.52711/0974-360X.2023.00090</identifier><language>eng</language><publisher>Raipur: A&V Publications</publisher><subject>Aqueous solutions ; COVID-19 ; Design ; Disease transmission ; Energy ; Hydrogen bonds ; Ligands ; Proteins ; Severe acute respiratory syndrome coronavirus 2</subject><ispartof>Research journal of pharmacy and technology, 2023-02, Vol.16 (2), p.529-534</ispartof><rights>Copyright A&V Publications Feb 2023</rights><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c196t-177f9e42352649b5fea122b5bfeb98af685c45bcba8c71afdf6c5ed98d7c2f213</citedby><cites>FETCH-LOGICAL-c196t-177f9e42352649b5fea122b5bfeb98af685c45bcba8c71afdf6c5ed98d7c2f213</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></links><search><creatorcontrib>Rajagopal, Kalirajan</creatorcontrib><creatorcontrib>Kannan, R.</creatorcontrib><creatorcontrib>Aparna, B.</creatorcontrib><creatorcontrib>Varakumar, P.</creatorcontrib><creatorcontrib>Pandiselvi, A.</creatorcontrib><creatorcontrib>Gowramma, B.</creatorcontrib><title>COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach</title><title>Research journal of pharmacy and technology</title><description>COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger suit. The Glide module is used for docking, qikprop for in-silico ADMET screening and Prime MM-GB/SA to determine binding energy of ligands. From the results, many compounds are significantly binding with SARS-CoV-2 Mpro with high G-score when compared to one of the currently recommended drug for COVID19, Hydroxychloroquine (-5.47). From results, many compounds exhibited similar interactions with SARS-CoV-2 Mpro and the aminoacids between GLN19 and GLY143 plays major role for binding. The in-silico ADMET properties are within the recommended values. The MM-GBSA calculations for most of the potent inhibitors are stable. In conclusion, 1t,m,j,o are SARS-CoV-2 Mpro inhibitors and may be useful for significant COVID19 activity after further refinement.</description><subject>Aqueous solutions</subject><subject>COVID-19</subject><subject>Design</subject><subject>Disease transmission</subject><subject>Energy</subject><subject>Hydrogen bonds</subject><subject>Ligands</subject><subject>Proteins</subject><subject>Severe acute respiratory syndrome coronavirus 2</subject><issn>0974-3618</issn><issn>0974-360X</issn><issn>0974-306X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNo9kF1LwzAYhYMoOHQ_QQh43ZmkTdt4V-bXYLLhdHgX0jRxGVszk1SZ4H8322RX7-FwOIf3AeAKowElBcY3iBVZkubofUAQSQcIIYZOQO9onx41Ls9B3_tljKC8pCQre-B3OJmP7hLMYCWD-TJhC62GM7tWkCVVa1amtUI605hWeei72gcTuqAa-G3CAk63TvzYlYLiQ5jWBzirXmZwaOcEPkcDTp0NSnh1C6sWjtrEx0JpYbXZuFi7uARnWqy86v_fC_D2cP86fErGk8fRsBonErM8JLgoNFMZSSnJM1ZTrQQmpKa1VjUrhY7PyIzWshalLLDQjc4lVQ0rm0ISTXB6Aa4PvXH2s1M-8KXtXBsnOSnTCCLDmMUUPaSks947pfnGmbVwW44R38PmO5J8R5XvYPM97PQPf-dyBQ</recordid><startdate>20230201</startdate><enddate>20230201</enddate><creator>Rajagopal, Kalirajan</creator><creator>Kannan, R.</creator><creator>Aparna, B.</creator><creator>Varakumar, P.</creator><creator>Pandiselvi, A.</creator><creator>Gowramma, B.</creator><general>A&V Publications</general><scope>AAYXX</scope><scope>CITATION</scope><scope>04Q</scope><scope>04S</scope><scope>04W</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>K9.</scope><scope>M0S</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20230201</creationdate><title>COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach</title><author>Rajagopal, Kalirajan ; Kannan, R. ; Aparna, B. ; Varakumar, P. ; Pandiselvi, A. ; Gowramma, B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c196t-177f9e42352649b5fea122b5bfeb98af685c45bcba8c71afdf6c5ed98d7c2f213</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Aqueous solutions</topic><topic>COVID-19</topic><topic>Design</topic><topic>Disease transmission</topic><topic>Energy</topic><topic>Hydrogen bonds</topic><topic>Ligands</topic><topic>Proteins</topic><topic>Severe acute respiratory syndrome coronavirus 2</topic><toplevel>online_resources</toplevel><creatorcontrib>Rajagopal, Kalirajan</creatorcontrib><creatorcontrib>Kannan, R.</creatorcontrib><creatorcontrib>Aparna, B.</creatorcontrib><creatorcontrib>Varakumar, P.</creatorcontrib><creatorcontrib>Pandiselvi, A.</creatorcontrib><creatorcontrib>Gowramma, B.</creatorcontrib><collection>CrossRef</collection><collection>India Database</collection><collection>India Database: Business</collection><collection>India Database: Science & Technology</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Research journal of pharmacy and technology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rajagopal, Kalirajan</au><au>Kannan, R.</au><au>Aparna, B.</au><au>Varakumar, P.</au><au>Pandiselvi, A.</au><au>Gowramma, B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach</atitle><jtitle>Research journal of pharmacy and technology</jtitle><date>2023-02-01</date><risdate>2023</risdate><volume>16</volume><issue>2</issue><spage>529</spage><epage>534</epage><pages>529-534</pages><issn>0974-3618</issn><eissn>0974-360X</eissn><eissn>0974-306X</eissn><abstract>COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger suit. The Glide module is used for docking, qikprop for in-silico ADMET screening and Prime MM-GB/SA to determine binding energy of ligands. From the results, many compounds are significantly binding with SARS-CoV-2 Mpro with high G-score when compared to one of the currently recommended drug for COVID19, Hydroxychloroquine (-5.47). From results, many compounds exhibited similar interactions with SARS-CoV-2 Mpro and the aminoacids between GLN19 and GLY143 plays major role for binding. The in-silico ADMET properties are within the recommended values. The MM-GBSA calculations for most of the potent inhibitors are stable. In conclusion, 1t,m,j,o are SARS-CoV-2 Mpro inhibitors and may be useful for significant COVID19 activity after further refinement.</abstract><cop>Raipur</cop><pub>A&V Publications</pub><doi>10.52711/0974-360X.2023.00090</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0974-3618 |
| ispartof | Research journal of pharmacy and technology, 2023-02, Vol.16 (2), p.529-534 |
| issn | 0974-3618 0974-360X 0974-306X |
| language | eng |
| recordid | cdi_proquest_journals_2832484119 |
| source | Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals |
| subjects | Aqueous solutions COVID-19 Design Disease transmission Energy Hydrogen bonds Ligands Proteins Severe acute respiratory syndrome coronavirus 2 |
| title | COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-28T03%3A35%3A51IST&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=COVID-19%20Activity%20of%20Some%209-Anilinoacridines%20substituted%20with%20Pyrazole%20against%20SARS%20CoV2%20Main%20Protease:%20An%20In-silico%20Approach&rft.jtitle=Research%20journal%20of%20pharmacy%20and%20technology&rft.au=Rajagopal,%20Kalirajan&rft.date=2023-02-01&rft.volume=16&rft.issue=2&rft.spage=529&rft.epage=534&rft.pages=529-534&rft.issn=0974-3618&rft.eissn=0974-360X&rft_id=info:doi/10.52711/0974-360X.2023.00090&rft_dat=%3Cproquest_cross%3E2832484119%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=2832484119&rft_id=info:pmid/&rfr_iscdi=true |