Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of <i>Zingiber</i> species-Reference-Cited by-同舟云学术

Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingiber species

Published:2022-12-28 Issue: Volume: Page:1-11
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Nayak Ananya¹,Gadnayak Ayushman¹,Dash Khirabdhi Tanaya¹,Jena Sudipta¹,Ray Asit¹,Nayak Sanghamitra¹,Sahoo Ambika¹

Affiliation:

1. Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha ‘O’ Anusandhan (Deemed to be University), Odisha, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2161011

Reference34 articles.

1. Combining docking and molecular dynamic simulations in drug design

2. Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study

3. Anti-Inflammatory Activity of Natural Products

4. ProTox-II: a webserver for the prediction of toxicity of chemicals

5. Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Novel 1,2,4-triazole-maleamic acid derivatives: synthesis and evaluation as anticancer agents with carbonic anhydrase inhibitory activity;Journal of Molecular Structure;2024-10

2. Design, syntheses, theoretical calculations, MM-GBSA, potential anti-cancer and enzyme activities of novel Schiff base compounds;Journal of Biomolecular Structure and Dynamics;2023-11-03

3. An Activity-Based Travel Personalization Tool Driven by the Genetic Algorithm;Journal of Advanced Transportation;2023-10-06

4. Antioxidant enzyme activities, molecular docking studies, MM-GBSA, and molecular dynamic of chlorpyrifos in freshwater fish Capoeta umbla;Journal of Biomolecular Structure and Dynamics;2023-03-28