Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents
Abstract Pyrimidine nucleus is a significant pharmacophore that exhibited excellent pharmacological activities. A series of pyrimidine scaffolds was synthesized and its chemical structures were confirmed by physicochemical and spectral analysis. The synthesized compounds were evaluated for their ant...
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| Format: | Article |
| Language: | English |
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BMC
2019-07-01
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| Series: | BMC Chemistry |
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| Online Access: | http://link.springer.com/article/10.1186/s13065-019-0601-z |
| _version_ | 1818844400381329408 |
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| author | Sanjiv Kumar Archana Kaushik Balasubramanian Narasimhan Syed Adnan Ali Shah Siong Meng Lim Kalavathy Ramasamy Vasudevan Mani |
| author_facet | Sanjiv Kumar Archana Kaushik Balasubramanian Narasimhan Syed Adnan Ali Shah Siong Meng Lim Kalavathy Ramasamy Vasudevan Mani |
| author_sort | Sanjiv Kumar |
| collection | DOAJ |
| description | Abstract Pyrimidine nucleus is a significant pharmacophore that exhibited excellent pharmacological activities. A series of pyrimidine scaffolds was synthesized and its chemical structures were confirmed by physicochemical and spectral analysis. The synthesized compounds were evaluated for their antimicrobial potential towards Gram positive and negative bacteria as well as fungal species. They were also assessed for their anticancer activity toward a human colorectal carcinoma cell line (HCT116). Whilst results of antimicrobial potential revealed that compounds Ax2, Ax3, Ax8 and Ax14 exhibited better activity against tested microorganisms, the results of antiproliferative activity indicated that compounds Ax7 and Ax10 showed excellent activity against HCT116. Further, the molecular docking of pyrimidine derivatives Ax1, Ax9 and Ax10 with CDK8 (PDB id: 5FGK) protein indicated that moderate to better docking results within the binding pocket. Compounds Ax8 and Ax10 having significant antimicrobial and anticancer activities may be selected as lead compounds for the development of novel antimicrobial and anticancer agent, respectively. |
| first_indexed | 2024-12-19T05:13:10Z |
| format | Article |
| id | doaj.art-3fa624aa6260484eb5f677d4865897e3 |
| institution | Directory Open Access Journal |
| issn | 2661-801X |
| language | English |
| last_indexed | 2024-12-19T05:13:10Z |
| publishDate | 2019-07-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Chemistry |
| spelling | doaj.art-3fa624aa6260484eb5f677d4865897e32022-12-21T20:34:44ZengBMCBMC Chemistry2661-801X2019-07-0113111710.1186/s13065-019-0601-zMolecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agentsSanjiv Kumar0Archana Kaushik1Balasubramanian Narasimhan2Syed Adnan Ali Shah3Siong Meng Lim4Kalavathy Ramasamy5Vasudevan Mani6Faculty of Pharmaceutical Sciences, Maharshi Dayanand UniversityFaculty of Pharmaceutical Sciences, Maharshi Dayanand UniversityFaculty of Pharmaceutical Sciences, Maharshi Dayanand UniversityFaculty of Pharmacy, Universiti Teknologi MARA (UiTM)Faculty of Pharmacy, Universiti Teknologi MARA (UiTM)Faculty of Pharmacy, Universiti Teknologi MARA (UiTM)Department of Pharmacology and Toxicology, College of Pharmacy, Qassim UniversityAbstract Pyrimidine nucleus is a significant pharmacophore that exhibited excellent pharmacological activities. A series of pyrimidine scaffolds was synthesized and its chemical structures were confirmed by physicochemical and spectral analysis. The synthesized compounds were evaluated for their antimicrobial potential towards Gram positive and negative bacteria as well as fungal species. They were also assessed for their anticancer activity toward a human colorectal carcinoma cell line (HCT116). Whilst results of antimicrobial potential revealed that compounds Ax2, Ax3, Ax8 and Ax14 exhibited better activity against tested microorganisms, the results of antiproliferative activity indicated that compounds Ax7 and Ax10 showed excellent activity against HCT116. Further, the molecular docking of pyrimidine derivatives Ax1, Ax9 and Ax10 with CDK8 (PDB id: 5FGK) protein indicated that moderate to better docking results within the binding pocket. Compounds Ax8 and Ax10 having significant antimicrobial and anticancer activities may be selected as lead compounds for the development of novel antimicrobial and anticancer agent, respectively.http://link.springer.com/article/10.1186/s13065-019-0601-zPyrimidine analoguesAntibacterial activityAnticancer activityDocking study |
| spellingShingle | Sanjiv Kumar Archana Kaushik Balasubramanian Narasimhan Syed Adnan Ali Shah Siong Meng Lim Kalavathy Ramasamy Vasudevan Mani Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents BMC Chemistry Pyrimidine analogues Antibacterial activity Anticancer activity Docking study |
| title | Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| title_full | Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| title_fullStr | Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| title_full_unstemmed | Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| title_short | Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| title_sort | molecular docking synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents |
| topic | Pyrimidine analogues Antibacterial activity Anticancer activity Docking study |
| url | http://link.springer.com/article/10.1186/s13065-019-0601-z |
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