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Tariq, Muhammad Sheraz, Khan, Arif-ullah, Minhas, Amber Mahmood, Filho, Edson Rodrigues, Din, Zia ud, Khan, Asalm. (1397). Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential. , 22(1), 72-79. doi: 10.22038/ijbms.2018.31261.7536
Muhammad Sheraz Tariq; Arif-ullah Khan; Amber Mahmood Minhas; Edson Rodrigues Filho; Zia ud Din; Asalm Khan. "Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential". , 22, 1, 1397, 72-79. doi: 10.22038/ijbms.2018.31261.7536
Tariq, Muhammad Sheraz, Khan, Arif-ullah, Minhas, Amber Mahmood, Filho, Edson Rodrigues, Din, Zia ud, Khan, Asalm. (1397). 'Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential', , 22(1), pp. 72-79. doi: 10.22038/ijbms.2018.31261.7536
Tariq, Muhammad Sheraz, Khan, Arif-ullah, Minhas, Amber Mahmood, Filho, Edson Rodrigues, Din, Zia ud, Khan, Asalm. Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential. , 1397; 22(1): 72-79. doi: 10.22038/ijbms.2018.31261.7536

Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential

Iranian Journal of Basic Medical Sciences
مقاله 11، دوره 22، شماره 1، فروردین 2019، صفحه 72-79    اصل مقاله (772.25 K)
نوع مقاله: Original Article
شناسه دیجیتال (DOI): 10.22038/ijbms.2018.31261.7536
نویسندگان
Muhammad Sheraz Tariq1؛ Arif-ullah Khan* 1؛ Amber Mahmood Minhas1؛ Edson Rodrigues Filho2؛ Zia ud Din2، 3؛ Asalm Khan4
1Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad, Pakistan
2LaBioMMi, Department of Chemistry, Federal University of São Carlos, CP 676, 13.565-905, São Carlos, SP, Brazil
3Department of Chemistry, Woman University Swabi, Guloo Dehri, Topi Road, 23340 Swabi, KPK, Pakistan
4Basic Sciences Department, College of Science and Health Professions-(COSHP-J) King Saud bin Abdulaziz University for Health Sciences, Jeddah, Kingdom of Saudi Arabia
چکیده
Objective(s): The novel 1,5-diaryl-1,4-pentadien-3-one derivatives were studied for analgesic, anti-inflammatory and anticancer potential to establish their role in pain, inflammatory disorders and cancer.
Materials and Methods: Two 1,5- diaryl-1,4-pentadien-3-one derivatives: (1E,4E)- 5-(4-fluoro phenyl)-1-(4-methoxyphenyl)- 2-methylpenta-1,4-dien-3-one (A2K2A17) and  (1E,4E)-5-(4-nitrophenyl)-1-(4-nitrophenyl)-2-ethylhexa-1,4-dien-3-one (A11K3A11) were synthesized and characterized via 1H NMR and 13C NMR techniques. Molecular docking, anti-inflammatory, analgesic and anticancer activities were performed using Auto Doc Vina, carrageenan mediated paw edema and formalin induced chronic inflammation, acetic acid induced writhings and hotplate assay and brine-shrimp lethality assay.
Results: A2K2A17 and A11K3A11 showed high computational affinities (binding energy > -9.0 Kcal/mol) against COX-1, kappa receptor and braf kinase domain. A2K2A17 and A11K3A11 exhibited moderate docking affinities (binding energy > -8.0 Kcal/mol) against COX-2, human capsaicin receptor, tumor necrosis factor, lipoxygenase, colony stimulating factor, delta receptor, cyclin dependent protein kinase-2, mitogen activated kinase, mu receptor and kit kinase domain. A2K2A17 and A11K3A11 possess low docking affinities (binding energy > -7.0 Kcal/mol) against purinoceptor, platelets-derived growth Factor-1 and vascular-endothelial growth factor. In analgesic activity, A2K2A17 (1-30 mg/kg) and A11K3A11 (1-10 mg/kg) decreased acetic acid induced writhes and prolonged the latency time (P<0.01, PConclusion: The in silico, in vitro and in vivo studies on A2K2A17 and A11K3A11 reports their computational binding affinities against targets as well as the analgesic, anti-inflammatory and the anticancer effects.
کلیدواژه‌ها
Analgesic؛ Anticancer؛ Anti-inflammatory؛ In silico studies؛ Mice
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