Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone
To find out effective anticancer compounds we synthesized (1–30) derivatives of 4-isopropylbenzoylhydrazone and evaluated for anticancer potential. The compounds 3, 9, 12, 23, 26 and 28 showed better activities ranging (0.39–1.1 µg/ml) than the standard (1.53 ± 0.01 µg/ml). In line with this, compou...
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doaj-4ad9766dc06446839368f9564e9577912020-11-25T01:37:09ZengElsevierJournal of Saudi Chemical Society1319-61032019-12-0123811681179Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazoneMuhammad Taha0Sadia Sultan1Muhammad Herizal2M. Qaiser Fatmi3Manikandan Selvaraj4Kalavathy Ramasamy5Sobia Ahsan Halim6Siong Meng Lim7Fazal Rahim8Kamran Ashraf9Adeeb Shehzad10Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia; Corresponding authors at: Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia (M.T).Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia; Faculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Corresponding authors at: Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia (M.T).Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia; Faculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, MalaysiaDepartment of Biosciences, COMSATS University Islamabad, Park Road, Chak Shahzad, Islamabad 45600, PakistanMonash University School of Chemical Engineering, Bandar Subway, 47500 Selangor Alam Campus 42300, MalaysiaFaculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Collaborative Drug Discovery Research (CDDR) Group, Pharmaceutical and Life Sciences Community of Research, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor Darul Ehsan, MalaysiaNatural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, OmanFaculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Collaborative Drug Discovery Research (CDDR) Group, Pharmaceutical and Life Sciences Community of Research, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor Darul Ehsan, MalaysiaDepatment of Chemistry, Hazara University, Mansehra, Khyber Pakhtunkhwa, PakistanAtta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia; Faculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, MalaysiaDepartment of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi ArabiaTo find out effective anticancer compounds we synthesized (1–30) derivatives of 4-isopropylbenzoylhydrazone and evaluated for anticancer potential. The compounds 3, 9, 12, 23, 26 and 28 showed better activities ranging (0.39–1.1 µg/ml) than the standard (1.53 ± 0.01 µg/ml). In line with this, compounds 2, 6, 24, 25 and 29 exhibited better activities compared to the second standard (5FU 4.60 ± 0.01 µg/ml). The best molecular docked complex between the BRCA1 structure and the 1–30 derivatives were analyzed based on the Glide docked score and binding orientation for both the SP and XP mode. The 2D-QSAR analysis reflected a significant correlation between the experimental and the predicted biological activities. The above-mentioned compounds were also assessed by various spectroscopic techniques. Keywords: 4-Isopropylbenzohydrazones, Anticancer, Molecular docking, QSAR studies, Synthesishttp://www.sciencedirect.com/science/article/pii/S1319610319300808 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Muhammad Taha Sadia Sultan Muhammad Herizal M. Qaiser Fatmi Manikandan Selvaraj Kalavathy Ramasamy Sobia Ahsan Halim Siong Meng Lim Fazal Rahim Kamran Ashraf Adeeb Shehzad |
spellingShingle |
Muhammad Taha Sadia Sultan Muhammad Herizal M. Qaiser Fatmi Manikandan Selvaraj Kalavathy Ramasamy Sobia Ahsan Halim Siong Meng Lim Fazal Rahim Kamran Ashraf Adeeb Shehzad Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone Journal of Saudi Chemical Society |
author_facet |
Muhammad Taha Sadia Sultan Muhammad Herizal M. Qaiser Fatmi Manikandan Selvaraj Kalavathy Ramasamy Sobia Ahsan Halim Siong Meng Lim Fazal Rahim Kamran Ashraf Adeeb Shehzad |
author_sort |
Muhammad Taha |
title |
Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone |
title_short |
Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone |
title_full |
Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone |
title_fullStr |
Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone |
title_full_unstemmed |
Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone |
title_sort |
synthesis, anticancer, molecular docking and qsar studies of benzoylhydrazone |
publisher |
Elsevier |
series |
Journal of Saudi Chemical Society |
issn |
1319-6103 |
publishDate |
2019-12-01 |
description |
To find out effective anticancer compounds we synthesized (1–30) derivatives of 4-isopropylbenzoylhydrazone and evaluated for anticancer potential. The compounds 3, 9, 12, 23, 26 and 28 showed better activities ranging (0.39–1.1 µg/ml) than the standard (1.53 ± 0.01 µg/ml). In line with this, compounds 2, 6, 24, 25 and 29 exhibited better activities compared to the second standard (5FU 4.60 ± 0.01 µg/ml). The best molecular docked complex between the BRCA1 structure and the 1–30 derivatives were analyzed based on the Glide docked score and binding orientation for both the SP and XP mode. The 2D-QSAR analysis reflected a significant correlation between the experimental and the predicted biological activities. The above-mentioned compounds were also assessed by various spectroscopic techniques. Keywords: 4-Isopropylbenzohydrazones, Anticancer, Molecular docking, QSAR studies, Synthesis |
url |
http://www.sciencedirect.com/science/article/pii/S1319610319300808 |
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