Synthesis,anticancer, molecular docking and QSAR studies of benzoylhydrazone |
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| Authors: | 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 |
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| Affiliation: | 1. Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam 31441, Saudi Arabia;2. Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia;3. Faculty of Pharmacy, Universiti Tecknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia;4. Department of Biosciences, COMSATS University Islamabad, Park Road, Chak Shahzad, Islamabad 45600, Pakistan;5. Monash University School of Chemical Engineering, Bandar Subway, 47500 Selangor Alam Campus 42300, Malaysia;6. Collaborative Drug Discovery Research (CDDR) Group, Pharmaceutical and Life Sciences Community of Research, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor Darul Ehsan, Malaysia;7. Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman;8. Depatment of Chemistry, Hazara University, Mansehra, Khyber Pakhtunkhwa, Pakistan |
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| Abstract: | 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. |
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| Keywords: | 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). 4-Isopropylbenzohydrazones Anticancer Molecular docking QSAR studies Synthesis |
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