A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants
A novel binuclear salen-Zn(II) complex has been prepared and structurally investigated by single-crystal X-ray crystallography, which reveals a distorted tetragonal pyramidal environment around one zinc atom and distorted tetrahedral geometry surrounding the second zinc atom. In order to further und...
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| Veröffentlicht in: | Russian journal of inorganic chemistry 2023-08, Vol.68 (8), p.1005-1012 |
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| container_issue | 8 |
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| container_title | Russian journal of inorganic chemistry |
| container_volume | 68 |
| creator | Mohammad Azam Barik, Soumya R. Mohapatra, Pranab K. Kumar, Manjeet Ansari, Azaj Mohapatra, Ranjan K. Trzesowska-Kruszynska, Agata Al-Resayes, Saud I. |
| description | A novel binuclear salen-Zn(II) complex has been prepared and structurally investigated by single-crystal X-ray crystallography, which reveals a distorted tetragonal pyramidal environment around one zinc atom and distorted tetrahedral geometry surrounding the second zinc atom. In order to further understand the structural aspects of the complex, additional research into its structure has been conducted using theoretical methods, such as DFT and TD-DFT. Furthermore, Hirschfeld surface analysis has been used to obtain quantitative descriptions of intermolecular interactions in molecules. A comparative molecular docking investigation for the title binuclear Zn(II) complex has been explored against the SARS-CoV-2 S-Delta (PDB ID: 7V8B) and the SARS-CoV-2 Omicron (PDB ID: 7T9K) variants, and the results indicated that the Omicron variation had higher energy for stabilization. |
| doi_str_mv | 10.1134/S0036023623600740 |
| format | Article |
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In order to further understand the structural aspects of the complex, additional research into its structure has been conducted using theoretical methods, such as DFT and TD-DFT. Furthermore, Hirschfeld surface analysis has been used to obtain quantitative descriptions of intermolecular interactions in molecules. A comparative molecular docking investigation for the title binuclear Zn(II) complex has been explored against the SARS-CoV-2 S-Delta (PDB ID: 7V8B) and the SARS-CoV-2 Omicron (PDB ID: 7T9K) variants, and the results indicated that the Omicron variation had higher energy for stabilization.</description><identifier>ISSN: 0036-0236</identifier><identifier>EISSN: 1531-8613</identifier><identifier>DOI: 10.1134/S0036023623600740</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chemistry ; Chemistry and Materials Science ; Coordination Compounds ; Crystallography ; Inorganic Chemistry ; Molecular docking ; Single crystals ; Structural analysis ; Surface analysis (chemical) ; Zinc</subject><ispartof>Russian journal of inorganic chemistry, 2023-08, Vol.68 (8), p.1005-1012</ispartof><rights>Pleiades Publishing, Ltd. 2023. ISSN 0036-0236, Russian Journal of Inorganic Chemistry, 2023, Vol. 68, No. 8, pp. 1005–1012. © Pleiades Publishing, Ltd., 2023. 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J. Inorg. Chem</addtitle><description>A novel binuclear salen-Zn(II) complex has been prepared and structurally investigated by single-crystal X-ray crystallography, which reveals a distorted tetragonal pyramidal environment around one zinc atom and distorted tetrahedral geometry surrounding the second zinc atom. In order to further understand the structural aspects of the complex, additional research into its structure has been conducted using theoretical methods, such as DFT and TD-DFT. Furthermore, Hirschfeld surface analysis has been used to obtain quantitative descriptions of intermolecular interactions in molecules. A comparative molecular docking investigation for the title binuclear Zn(II) complex has been explored against the SARS-CoV-2 S-Delta (PDB ID: 7V8B) and the SARS-CoV-2 Omicron (PDB ID: 7T9K) variants, and the results indicated that the Omicron variation had higher energy for stabilization.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Coordination Compounds</subject><subject>Crystallography</subject><subject>Inorganic Chemistry</subject><subject>Molecular docking</subject><subject>Single crystals</subject><subject>Structural analysis</subject><subject>Surface analysis (chemical)</subject><subject>Zinc</subject><issn>0036-0236</issn><issn>1531-8613</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LAzEQhoMoWKs_wFvA8-rkY7-81dYvqHhY9eBlSZNsTU2zNdlF6683tYIHEQZm4H3eYd5B6JjAKSGMn1UALAPKslgAOYcdNCApI0mREbaLBhs52ej76CCEBQDnkBcD9DnCF-27TaoXsdIKPxsnk0pY7fC4Xa6s_jjHVed72fVeWDxywq6DCVg4he9aq2VvhceTVr4aN49kr4yO6lwYFzp8vzTSty6pvvmJtp2I85PwRrguHKK9Rtigj376ED1eXT6Mb5Lp_fXteDRNJM2KLilBKy1zVs4kaEp4mmfAQJQ0iwFyorhWXKaZlozNSs5z3qQFp4w1RM1SVTZsiE62e1e-fet16OpF2_uYJNS0BJpCkeZFpMiWiheH4HVTr7xZCr-uCdSbF9d_Xhw9dOsJkXVz7X83_2_6ApOxfHk</recordid><startdate>20230801</startdate><enddate>20230801</enddate><creator>Mohammad Azam</creator><creator>Barik, Soumya R.</creator><creator>Mohapatra, Pranab K.</creator><creator>Kumar, Manjeet</creator><creator>Ansari, Azaj</creator><creator>Mohapatra, Ranjan K.</creator><creator>Trzesowska-Kruszynska, Agata</creator><creator>Al-Resayes, Saud I.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20230801</creationdate><title>A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants</title><author>Mohammad Azam ; Barik, Soumya R. ; Mohapatra, Pranab K. ; Kumar, Manjeet ; Ansari, Azaj ; Mohapatra, Ranjan K. ; Trzesowska-Kruszynska, Agata ; Al-Resayes, Saud I.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-90edec739bc0e214576030a92607871d4ed4c56ec33b94474f584233f1db5d9f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Coordination Compounds</topic><topic>Crystallography</topic><topic>Inorganic Chemistry</topic><topic>Molecular docking</topic><topic>Single crystals</topic><topic>Structural analysis</topic><topic>Surface analysis (chemical)</topic><topic>Zinc</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mohammad Azam</creatorcontrib><creatorcontrib>Barik, Soumya R.</creatorcontrib><creatorcontrib>Mohapatra, Pranab K.</creatorcontrib><creatorcontrib>Kumar, Manjeet</creatorcontrib><creatorcontrib>Ansari, Azaj</creatorcontrib><creatorcontrib>Mohapatra, Ranjan K.</creatorcontrib><creatorcontrib>Trzesowska-Kruszynska, Agata</creatorcontrib><creatorcontrib>Al-Resayes, Saud I.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian journal of inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mohammad Azam</au><au>Barik, Soumya R.</au><au>Mohapatra, Pranab K.</au><au>Kumar, Manjeet</au><au>Ansari, Azaj</au><au>Mohapatra, Ranjan K.</au><au>Trzesowska-Kruszynska, Agata</au><au>Al-Resayes, Saud I.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants</atitle><jtitle>Russian journal of inorganic chemistry</jtitle><stitle>Russ. J. Inorg. Chem</stitle><date>2023-08-01</date><risdate>2023</risdate><volume>68</volume><issue>8</issue><spage>1005</spage><epage>1012</epage><pages>1005-1012</pages><issn>0036-0236</issn><eissn>1531-8613</eissn><abstract>A novel binuclear salen-Zn(II) complex has been prepared and structurally investigated by single-crystal X-ray crystallography, which reveals a distorted tetragonal pyramidal environment around one zinc atom and distorted tetrahedral geometry surrounding the second zinc atom. In order to further understand the structural aspects of the complex, additional research into its structure has been conducted using theoretical methods, such as DFT and TD-DFT. Furthermore, Hirschfeld surface analysis has been used to obtain quantitative descriptions of intermolecular interactions in molecules. A comparative molecular docking investigation for the title binuclear Zn(II) complex has been explored against the SARS-CoV-2 S-Delta (PDB ID: 7V8B) and the SARS-CoV-2 Omicron (PDB ID: 7T9K) variants, and the results indicated that the Omicron variation had higher energy for stabilization.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036023623600740</doi><tpages>8</tpages></addata></record> |
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| subjects | Chemistry Chemistry and Materials Science Coordination Compounds Crystallography Inorganic Chemistry Molecular docking Single crystals Structural analysis Surface analysis (chemical) Zinc |
| title | A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants |
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