Synthesis,computational quantum chemical study,in silico ADMET and molecular docking analysis,in vitro biological evaluation of a novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties as a potential human topoisomerase IIα inhibiting anticancer agent |
| |
| Institution: | 1. Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, 632002, Tamil Nadu, India;2. Department of Physics, Thanthai Periyar EVR Government Polytechnic College, Vellore, 632002, Tamil Nadu, India;3. Department of Organic Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai, 625021, Tamil Nadu, India;1. Department of Chemistry, University of Delhi, Delhi, 110007, India;2. P.G. Department of Chemistry, M.M. Modi College, Patiala, 147001, Punjab, India;1. Research and Development Centre, Bharathiar University, Coimbatore, 641046, Tamilnadu, India;2. Department of Physics, Meenakshi College for Women, Chennai, 600024, Tamilnadu, India;3. Department of Physics, Women’s Christian College, Chennai, 600006, Tamilnadu, India;4. Department of Physics, Queen Mary’s College, Chennai, 600005, Tamilnadu, India;5. Department of Physics, Arignar Anna Govt.Arts College, Cheyyar, 604407, Tamilnadu, India;6. Department of Physics, Govt. Thirumagal Mill’s College, Gudiyattam, 632602, Tamilnadu, India;1. Department of Chemistry, MNR Degree & PG College, Kukatpally, Hyderabad 500085, India;2. Centre for Chemical Sciences and Technology, Institute of Science & Technology, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad 500085, India;3. Chemical Biology Laboratory, Medicinal Chemistry and Pharmacology Division, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500007, India;4. Doctoral Programme in Experimental Biology and Biomedicine, Center for Neuroscience and Cell Biology, Institute for Interdisciplinary Research, University of Coimbra (IIIUC), 3004-517 Coimbra, Portugal;1. Department of Chemistry, Faculty of Science, Taibah University, Al-Madinah Al-Munawarah, 30002, Saudi Arabia;2. Department of Chemistry, Faculty of Science, University of Science and Technology Mohamed Boudiaf, Laboratoire de Chimie et Electrochimie des Complexes Metalliques (LCECM) USTO-MB, P.O. Box 1505, El M‘nouar, Oran, 31000, Algeria;3. Department of Chemistry, Jamia Millia Islamia (A Central University), New Delhi, 110025, India;1. University of Zagreb, Faculty of Chemical Engineering and Technology, Department of Organic Chemistry, Maruli?ev Trg 20, HR–10000 Zagreb, Croatia;2. University of Rijeka, Department of Biotechnology, Radmile Matej?i? 2, HR–51000 Rijeka, Croatia;3. University of Rijeka, Centre for High-throughput Technologies, Radmile Matej?i? 2, HR–51000 Rijeka, Croatia;4. University of Zagreb, Faculty of Textile Technology, Department of Applied Chemistry, Prilaz Baruna Filipovi?a 28a, HR–10000 Zagreb, Croatia;5. Computational Organic Chemistry and Biochemistry Group, Ru?er Bo?kovi? Institute, Bijeni?ka 54, HR–10000 Zagreb, Croatia;1. Department of Chemistry, Jamia Millia Islamia, Jamia Nagar, 110 025, New Delhi, India;2. Centre for Interdisciplinary Research in Basic Science, Jamia Nagar, 110 025, New Delhi, India;3. Grupo Xenomar, Centro de Investigacións Científicas Avanzadas (CICA), Departamento de Química, Facultade de Ciencias, Universidade da Coruña, Campus de A Coruña, 15071, A Coruña, Spain |
| |
| Abstract: | Computational quantum chemical study and biological evaluation of a synthesized novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties namely BTPT 2-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-methoxy-4-(thiophen-2-yl) pyridine] was presented in this study. The crystal structure was determined by SCXRD method. For the title compound BTPT, spectroscopic characterization like 1H NMR, 13C NMR, FTIR, UV–vis were carried out theoretically by computational DFT method and compared with experimental data. Druglikeness parameters of BTPT were found through in silico pharmacological ADMET properties estimation. The molecular docking investigation was performed with human topoisomerase IIα (PDB ID:1ZXM) targeting ATP binding site. In vitro cytotoxicity activity of BTPT/doxorubicin were examined by MTT assay procedure against three human cancer cell lines A549, PC-3, MDAMB-231 with IC50 values of 0.68/0.70, 1.03/0.77 and 0.88/0.98 μM, respectively. Our title compound BTPT reveals notable cytotoxicity against breast cancer cell (MDAMB-231), moderate activity with human lung cancer cell (A-549) and less inhibition with human prostate cancer cell (PC-3) compared to familiar cancer medicine doxorubicin. From the results, BTPT could be observed as a potential candidate for novel anticancer drug development process. |
| |
| Keywords: | Thiophene ADMET DFT MTT assay |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
