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INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016 open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15 |
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| Paper Title: | QSAR and Molecular Docking Studies of Pyrazolyl-thiazolinone Derivatives as Antitumor Activity. |
| Authors Name: | Shruti Suryawanshi , Dr. Trupti Chitre , Dr. Santosh Gandhi , Mrs. Kalyani Asgaonkar |
| Unique Id: | IJSDR2210092 |
| Published In: | Volume 7 Issue 10, October-2022 |
| Abstract: | Background: Cancer is a leading cause of death worldwide. Pyrazoles, thiazoles and fused thiazoles have been reported to possess many biological activities including anticancer activity. Aims and Objectives: To study 2D and 3D QSAR followed by Molecular Docking studies to generate new chemical entities (NCE’s) containing pyrazolyl-thiazolinone as pharmacophore for anticancer activity. Materials and methods: In the presented studies we have reported the results of QSAR studies for the 36 derivatives of pyrazolyl-thiazolinone synthesized by Ke-Ming Qiu et.al. 2D and 3D QSAR studies were done by using V Life software. The NCE’s were designed by using Lead grow tool in V Life Software and screened by Lipinski screen. The designed compounds having the Lipinski score 5 were subjected to molecular docking studies with EGFR Kinase enzyme by using Schrodinger software. Result and Discussion: The r2 and q2 for the 2D QSAR and 3D QSAR was found to be 0.781 and 0.709 respectively. By performing docking studies, we established that most of the molecules showed the good binding energy and the docking score. Molecule 1 and 3 have the highest dock score with good binding energy. Conclusion: The molecule 1 and 3 are the significant molecules developed from the results of QSAR and molecular docking studies and they have potential to act as anticancer agent. |
| Keywords: | pyrazolyl-thiazolinone, Antitumor, 2D-3D QSAR, Docking |
| Cite Article: | "QSAR and Molecular Docking Studies of Pyrazolyl-thiazolinone Derivatives as Antitumor Activity.", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.7, Issue 10, page no.560 - 569, October-2022, Available :http://www.ijsdr.org/papers/IJSDR2210092.pdf |
| Downloads: | 000337074 |
| Publication Details: | Published Paper ID: IJSDR2210092 Registration ID:202140 Published In: Volume 7 Issue 10, October-2022 DOI (Digital Object Identifier): Page No: 560 - 569 Publisher: IJSDR | www.ijsdr.org ISSN Number: 2455-2631 |
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