Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations
We have design and developed a new library of imidazole ring incorporated pyridine-1,2,4-oxadiazole compounds (10a-j) and evaluated for their anticancer activities against a panel of four human cancer cell lines including PC3 & DU-145 (prostate cancer), A549 (lung cancer) and MCF-7 (breast c...
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Elsevier
2025-05-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625002000 |
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| author | Rambabu Vasamsetti Naresh Babu Gatchakayala Nekuri Bujjibabu Vudi Sanjeeva Kumar Tirri Veera Venkata Satyanarayana Gundu Pavani Ravi Kumar Kapavarapu Bandaru Madhav |
| author_facet | Rambabu Vasamsetti Naresh Babu Gatchakayala Nekuri Bujjibabu Vudi Sanjeeva Kumar Tirri Veera Venkata Satyanarayana Gundu Pavani Ravi Kumar Kapavarapu Bandaru Madhav |
| author_sort | Rambabu Vasamsetti |
| collection | DOAJ |
| description | We have design and developed a new library of imidazole ring incorporated pyridine-1,2,4-oxadiazole compounds (10a-j) and evaluated for their anticancer activities against a panel of four human cancer cell lines including PC3 & DU-145 (prostate cancer), A549 (lung cancer) and MCF-7 (breast cancer) by using of MTT assay with standard reference as etoposide. The IC50 values of compounds ranges from 0.02 ± 0.0047 μM to 10.3 ± 5.68 μM and the etoposide showed values ranges from 1.97 ± 0.45 μM to 3.08 ± 0.135 μM, respectively. Among all, compounds 10a, 10b, 10c, 10 h, 10i and 10j were displayed more potent activities. The compound 10a with 3,4,5-trimethoxy group on the aryl ring attached to imidazole core moiety exhibited most promising activity (PC3 = 0.17 ± 0.085 μM; A549 = 0.02 ± 0.0047 μM; MCF-7 = 0.07 ± 0.0026 μM & DU-145 = 1.56 ± 0.74 μM). Compounds 10a, 10b, 10c, 10 h, and 10j, featuring methoxy, tolyl, and cyano groups, show strong binding affinities in docking simulations with Human Topoisomerase IIβ, EGFR, and VEGFR2, along with encouraging in vitro results, positioning them as potential lead candidates for anticancer development. |
| format | Article |
| id | doaj-art-0c0f3334e62e48a8b162f6cfea13568a |
| institution | OA Journals |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-0c0f3334e62e48a8b162f6cfea13568a2025-08-20T02:35:44ZengElsevierResults in Chemistry2211-71562025-05-011510221710.1016/j.rechem.2025.102217Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulationsRambabu Vasamsetti0Naresh Babu Gatchakayala1Nekuri Bujjibabu2Vudi Sanjeeva Kumar3Tirri Veera Venkata Satyanarayana4Gundu Pavani5Ravi Kumar Kapavarapu6Bandaru Madhav7Department of Chemistry, Pithapur Rajah's Government College (Autonomous), Kakinada, Andhra Pradesh, 533001, India; Department of Chemistry, Adikavi Nannaya University, Rajamahendravaram, Andhra Pradesh, 533296, IndiaDepartment of Chemistry, Aditya University, Surampalem, Andhra Pradesh, 533437, IndiaDepartment of Chemistry, Pithapur Rajah's Government College (Autonomous), Kakinada, Andhra Pradesh, 533001, IndiaDepartment of Chemistry, Pithapur Rajah's Government College (Autonomous), Kakinada, Andhra Pradesh, 533001, IndiaDepartment of Chemistry, Pithapur Rajah's Government College (Autonomous), Kakinada, Andhra Pradesh, 533001, IndiaDepartment of Chemistry, Pithapur Rajah's Government College (Autonomous), Kakinada, Andhra Pradesh, 533001, IndiaDepartment of Pharmaceutical Chemistry and Phytochemistry, Nirmala College of Pharmacy, Atmakur, Mangalagiri, Andhra Pradesh, 522503, IndiaDepartment of Chemistry, Government College (Autonomous), Rajamahendravaram, Andhra Pradesh, 533103, India; Department of Chemistry, Government Degree College, Seethanagaram, Andhra Pradesh, 533287, India; Department of Chemistry, Adikavi Nannaya University, Rajamahendravaram, Andhra Pradesh, 533296, India; Corresponding author at: Department of Chemistry, Government College (Autonomous), Rajamahendravaram, Andhra Pradesh 533103, IndiaWe have design and developed a new library of imidazole ring incorporated pyridine-1,2,4-oxadiazole compounds (10a-j) and evaluated for their anticancer activities against a panel of four human cancer cell lines including PC3 & DU-145 (prostate cancer), A549 (lung cancer) and MCF-7 (breast cancer) by using of MTT assay with standard reference as etoposide. The IC50 values of compounds ranges from 0.02 ± 0.0047 μM to 10.3 ± 5.68 μM and the etoposide showed values ranges from 1.97 ± 0.45 μM to 3.08 ± 0.135 μM, respectively. Among all, compounds 10a, 10b, 10c, 10 h, 10i and 10j were displayed more potent activities. The compound 10a with 3,4,5-trimethoxy group on the aryl ring attached to imidazole core moiety exhibited most promising activity (PC3 = 0.17 ± 0.085 μM; A549 = 0.02 ± 0.0047 μM; MCF-7 = 0.07 ± 0.0026 μM & DU-145 = 1.56 ± 0.74 μM). Compounds 10a, 10b, 10c, 10 h, and 10j, featuring methoxy, tolyl, and cyano groups, show strong binding affinities in docking simulations with Human Topoisomerase IIβ, EGFR, and VEGFR2, along with encouraging in vitro results, positioning them as potential lead candidates for anticancer development.http://www.sciencedirect.com/science/article/pii/S2211715625002000CrizotinibPyridineProxazole1,2,4-oxadiazole and anticancer activity |
| spellingShingle | Rambabu Vasamsetti Naresh Babu Gatchakayala Nekuri Bujjibabu Vudi Sanjeeva Kumar Tirri Veera Venkata Satyanarayana Gundu Pavani Ravi Kumar Kapavarapu Bandaru Madhav Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations Results in Chemistry Crizotinib Pyridine Proxazole 1,2,4-oxadiazole and anticancer activity |
| title | Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations |
| title_full | Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations |
| title_fullStr | Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations |
| title_full_unstemmed | Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations |
| title_short | Rational design, and synthesis of imidazole ring incorporated Pyridine-1,2,4-oxadiazole derivatives: In-vitro anticancer evaluation and in-silico molecular docking simulations |
| title_sort | rational design and synthesis of imidazole ring incorporated pyridine 1 2 4 oxadiazole derivatives in vitro anticancer evaluation and in silico molecular docking simulations |
| topic | Crizotinib Pyridine Proxazole 1,2,4-oxadiazole and anticancer activity |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625002000 |
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