A computational investigation of thymidylate synthase inhibitors through a combined approach of 3D-QSAR and pharmacophore modelling-Reference-Cited by-同舟云学术

A computational investigation of thymidylate synthase inhibitors through a combined approach of 3D-QSAR and pharmacophore modelling

Published:2023-10-23 Issue: Volume: Page:1-20
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Benny Sonu¹,Rajappan Krishnendu Prayaga¹,Kumar Sunil¹,Bhaskar Vaishnav¹,Manisha Deepthi S.¹,Abdelgawad Mohamed A.²³,Ghoneim Mohammed M.⁴,Naguib Ibrahim A.⁵,Pappachen Leena. K.¹,Mary Zachariah Subin¹,Mathew Bijo¹,TP Aneesh¹

Affiliation:

1. Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, Kerala, India

2. Department of pharmaceutical chemistry, College of Pharmacy, Jouf University, Sakaka, Saudi Arabia

3. Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Suef, Egypt

4. Department of Pharmacy Practice, College of Pharmacy, AlMaarefa University, Saudi Arabia

5. Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2270752

Reference57 articles.

1. 3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition

2. Structure prediction of transferrin receptor protein 1 (TfR1) by homology modelling, docking, and molecular dynamics simulation studies

3. Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping

4. BDDCS, the Rule of 5 and drugability

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