2D QSAR and Atom based 3D QSAR study of Tropomyosin Receptor Kinases inhibition by pyrazol derivatives-Reference-Cited by-同舟云学术

2D QSAR and Atom based 3D QSAR study of Tropomyosin Receptor Kinases inhibition by pyrazol derivatives

Published:2023-10-31 Issue: Volume: Page:4681-4690
ISSN:0974-360X
Container-title:Research Journal of Pharmacy and Technology
language:en
Short-container-title:RJPT

Author:

Adhikary Arpan¹,Nair Ronak¹,Moukthika Lakshya¹,Verma Ruchi¹

Affiliation:

1. Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal-576104, Karnataka, India.

Abstract

Quantitative Structure Activity Relationship (QSAR) studies are tools mostly used in many research areas, including drug discovery process. The tropomyosin receptor kinase (TRK) family are emerging as an important target for cancer therapeutics. The atom based 3D QSAR model and 2D QSAR model were designed and suitable models were generated useful for predicting the tetrahydropyrrolo[3,4-c]pyrazol derivatives prior to their synthesis, developed for predicting the anti-cancer activity against TRKs . The given study indicates the credibility of derived QSAR model by the determination of suitable statistical parameters as we have observed high relationship between experimental and predicted activity values showing ligand molecule larotrectinib with various possibilities of structural modifications to develop potential molecules with significant TRKs inhibitory activity and also predict the activity of any unknown derivative. The data reported by the above QSAR models provides necessary directions for the designing of new TRKs inhibitors against cancer.

Publisher

A and V Publications

Subject

Pharmacology (medical),Pharmacology, Toxicology and Pharmaceutics (miscellaneous)

Reference19 articles.

1. Zhao M, Wang L, Zheng L, Zhang M, Qiu C, Zhang Y, Donshu D, Bing. 2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors. Biomed Res Int. 2017:4649191 https://doi.org/10.1155/2017/4649191.

2. Verma R, Bairy I, Tiwari M, Bhat GV, Shenoy GG. In silico studies, synthesis and anticancer activity of novel diphenyl ether-based pyridine derivatives. Mol Divers. 2019;23(3):541–554: https://doi.org/10.1007/s11030-018-9889-1

3. N. Noolvi M, M. Patel H, Bhardwaj V. A Comparative QSAR Analysis of Quinazoline Analogues as Tyrosine Kinase (erbB-2) Inhibitors. Med Chem. 2011;7(3):200–212. https://doi.org/10.2174/157340611795564213

4. Goudzal A, Hadaji E, Bouachrine M, El Hamdani H, Ouammou A. QSAR and docking molecular models to predict anti-cancer activity on a series of azacalix [2] arene [2] pyrimidine derivatives as anticancer agents. Mater Today Proc. 2020;51(2).https://doi.org/10.1016/j.matpr.2020.08.002

5. Ul-Haq Z, Effendi JS, Ashraf S, Bkhaitan MM. Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors. J Mol Graph Model. 2017;74:379–395. https://doi.org/10.1016/j.jmgm.2017.03.016