Molecular docking analysis of AGTR1 antagonists
Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged a...
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| Veröffentlicht in: | Bioinformation 2023-03, Vol.19 (3), p.284-289 |
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| creator | Sayed Murad, Hussam Aly M Rafeeq, Misbahuddi Alqahtani, Saleh Mudawi S Rajab, Bodour Alghamdi, Saad J Almehmadi, Samah Alam, Qamre |
| description | Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged as first-line treatments for conditions such as hypertension and heart failure. Currently available synthetic medications used to treat various CVDs have been linked with various adverse effects. Therefore, this study focuses on targeting type-1 angiotensin II receptor (AGTR1) by natural compounds. The ZINC database natural compounds and standard AGTR1 inhibitors have been screened against the AGTR1 active site. The results showed that five compounds, namely ZINC85625504, ZINC62001623, ZINC70666587, ZINC06624086, and ZINC95486187, had similar binding energies to established AGTR1 inhibitors. These compounds were found to interact with crucial AGTR1 residues, indicating their potential as AGTR1 inhibitors. Moreover, the hit compounds demonstrated favorable drug-like characteristics and warrant further investigation for their potential use in managing CVD. |
| doi_str_mv | 10.6026/97320630019284 |
| format | Article |
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The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged as first-line treatments for conditions such as hypertension and heart failure. Currently available synthetic medications used to treat various CVDs have been linked with various adverse effects. Therefore, this study focuses on targeting type-1 angiotensin II receptor (AGTR1) by natural compounds. The ZINC database natural compounds and standard AGTR1 inhibitors have been screened against the AGTR1 active site. The results showed that five compounds, namely ZINC85625504, ZINC62001623, ZINC70666587, ZINC06624086, and ZINC95486187, had similar binding energies to established AGTR1 inhibitors. These compounds were found to interact with crucial AGTR1 residues, indicating their potential as AGTR1 inhibitors. Moreover, the hit compounds demonstrated favorable drug-like characteristics and warrant further investigation for their potential use in managing CVD.</description><identifier>ISSN: 0973-2063</identifier><identifier>ISSN: 0973-8894</identifier><identifier>EISSN: 0973-2063</identifier><identifier>DOI: 10.6026/97320630019284</identifier><identifier>PMID: 37808379</identifier><language>eng</language><publisher>Singapore: Biomedical Informatics</publisher><subject>Angiotensin ; Angiotensin II ; Angiotensin-converting enzyme inhibitors ; Antagonists ; Cardiovascular diseases ; Congestive heart failure ; Enzyme inhibitors ; Hypertension ; Molecular docking ; Morbidity ; Peptidyl-dipeptidase A ; Receptors ; Renal function ; Renin ; Zinc compounds</subject><ispartof>Bioinformation, 2023-03, Vol.19 (3), p.284-289</ispartof><rights>2023 Biomedical Informatics.</rights><rights>Copyright Biomedical Informatics Mar 2023</rights><rights>2023 Biomedical Informatics 2023</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10557450/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10557450/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,885,27924,27925,53791,53793</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37808379$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Sayed Murad, Hussam Aly</creatorcontrib><creatorcontrib>M Rafeeq, Misbahuddi</creatorcontrib><creatorcontrib>Alqahtani, Saleh Mudawi</creatorcontrib><creatorcontrib>S Rajab, Bodour</creatorcontrib><creatorcontrib>Alghamdi, Saad</creatorcontrib><creatorcontrib>J Almehmadi, Samah</creatorcontrib><creatorcontrib>Alam, Qamre</creatorcontrib><title>Molecular docking analysis of AGTR1 antagonists</title><title>Bioinformation</title><addtitle>Bioinformation</addtitle><description>Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged as first-line treatments for conditions such as hypertension and heart failure. Currently available synthetic medications used to treat various CVDs have been linked with various adverse effects. Therefore, this study focuses on targeting type-1 angiotensin II receptor (AGTR1) by natural compounds. The ZINC database natural compounds and standard AGTR1 inhibitors have been screened against the AGTR1 active site. The results showed that five compounds, namely ZINC85625504, ZINC62001623, ZINC70666587, ZINC06624086, and ZINC95486187, had similar binding energies to established AGTR1 inhibitors. These compounds were found to interact with crucial AGTR1 residues, indicating their potential as AGTR1 inhibitors. Moreover, the hit compounds demonstrated favorable drug-like characteristics and warrant further investigation for their potential use in managing CVD.</description><subject>Angiotensin</subject><subject>Angiotensin II</subject><subject>Angiotensin-converting enzyme inhibitors</subject><subject>Antagonists</subject><subject>Cardiovascular diseases</subject><subject>Congestive heart failure</subject><subject>Enzyme inhibitors</subject><subject>Hypertension</subject><subject>Molecular docking</subject><subject>Morbidity</subject><subject>Peptidyl-dipeptidase A</subject><subject>Receptors</subject><subject>Renal function</subject><subject>Renin</subject><subject>Zinc compounds</subject><issn>0973-2063</issn><issn>0973-8894</issn><issn>0973-2063</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNpdkcFLwzAYxYMobk6vHmXgxUu3L03SJCcZQ6cwEWSeQ5qks7NrZtMK--9t2ZTNU8LLL4_vew-hawyjBOJkLDmJISEAWMaCnqA-tErUSacH9x66CGEFQDHn7Bz1CBcgCJd9NH7xhTNNoauh9eYzL5dDXepiG_Iw9NlwMlu84Vap9dKXeajDJTrLdBHc1f4coPfHh8X0KZq_zp6nk3lkCNA6IuAwNgIgI2BsYqzhQqaaMqFTwUmik9RaSFJqpBQMO2lj7AhYiTEDKjEZoPud76ZJ184aV9aVLtSmyte62iqvc3X8UuYfaum_FQbGOGXQOtztHSr_1bhQq3UejCsKXTrfBBULTgURBJMWvf2HrnxTtTF0VBuiAEY6arSjTOVDqFz2Nw0G1ZWhjstoP9wc7vCH_6ZPfgCGtIJM</recordid><startdate>20230331</startdate><enddate>20230331</enddate><creator>Sayed Murad, Hussam Aly</creator><creator>M Rafeeq, Misbahuddi</creator><creator>Alqahtani, Saleh Mudawi</creator><creator>S Rajab, Bodour</creator><creator>Alghamdi, Saad</creator><creator>J Almehmadi, Samah</creator><creator>Alam, Qamre</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>20230331</creationdate><title>Molecular docking analysis of AGTR1 antagonists</title><author>Sayed Murad, Hussam Aly ; M Rafeeq, Misbahuddi ; Alqahtani, Saleh Mudawi ; S Rajab, Bodour ; Alghamdi, Saad ; J Almehmadi, Samah ; Alam, Qamre</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c304t-30e11c800f30cd6cdc789ba458ab8736a6bdd06b4c99851e9d21e30d911504913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Angiotensin</topic><topic>Angiotensin II</topic><topic>Angiotensin-converting enzyme inhibitors</topic><topic>Antagonists</topic><topic>Cardiovascular diseases</topic><topic>Congestive heart failure</topic><topic>Enzyme inhibitors</topic><topic>Hypertension</topic><topic>Molecular docking</topic><topic>Morbidity</topic><topic>Peptidyl-dipeptidase A</topic><topic>Receptors</topic><topic>Renal function</topic><topic>Renin</topic><topic>Zinc compounds</topic><toplevel>online_resources</toplevel><creatorcontrib>Sayed Murad, Hussam Aly</creatorcontrib><creatorcontrib>M Rafeeq, Misbahuddi</creatorcontrib><creatorcontrib>Alqahtani, Saleh Mudawi</creatorcontrib><creatorcontrib>S Rajab, Bodour</creatorcontrib><creatorcontrib>Alghamdi, Saad</creatorcontrib><creatorcontrib>J Almehmadi, Samah</creatorcontrib><creatorcontrib>Alam, Qamre</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Biotechnology Research Abstracts</collection><collection>Immunology Abstracts</collection><collection>Neurosciences Abstracts</collection><collection>Nucleic Acids Abstracts</collection><collection>Oncogenes and Growth Factors Abstracts</collection><collection>Virology and AIDS Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>AIDS and Cancer Research Abstracts</collection><collection>Algology Mycology and Protozoology Abstracts (Microbiology C)</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Genetics Abstracts</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Bioinformation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sayed Murad, Hussam Aly</au><au>M Rafeeq, Misbahuddi</au><au>Alqahtani, Saleh Mudawi</au><au>S Rajab, Bodour</au><au>Alghamdi, Saad</au><au>J Almehmadi, Samah</au><au>Alam, Qamre</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular docking analysis of AGTR1 antagonists</atitle><jtitle>Bioinformation</jtitle><addtitle>Bioinformation</addtitle><date>2023-03-31</date><risdate>2023</risdate><volume>19</volume><issue>3</issue><spage>284</spage><epage>289</epage><pages>284-289</pages><issn>0973-2063</issn><issn>0973-8894</issn><eissn>0973-2063</eissn><abstract>Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged as first-line treatments for conditions such as hypertension and heart failure. Currently available synthetic medications used to treat various CVDs have been linked with various adverse effects. Therefore, this study focuses on targeting type-1 angiotensin II receptor (AGTR1) by natural compounds. The ZINC database natural compounds and standard AGTR1 inhibitors have been screened against the AGTR1 active site. The results showed that five compounds, namely ZINC85625504, ZINC62001623, ZINC70666587, ZINC06624086, and ZINC95486187, had similar binding energies to established AGTR1 inhibitors. These compounds were found to interact with crucial AGTR1 residues, indicating their potential as AGTR1 inhibitors. Moreover, the hit compounds demonstrated favorable drug-like characteristics and warrant further investigation for their potential use in managing CVD.</abstract><cop>Singapore</cop><pub>Biomedical Informatics</pub><pmid>37808379</pmid><doi>10.6026/97320630019284</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Angiotensin Angiotensin II Angiotensin-converting enzyme inhibitors Antagonists Cardiovascular diseases Congestive heart failure Enzyme inhibitors Hypertension Molecular docking Morbidity Peptidyl-dipeptidase A Receptors Renal function Renin Zinc compounds |
| title | Molecular docking analysis of AGTR1 antagonists |
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