Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer-Reference-Cited by-同舟云学术

Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer

Published:2022-04-27 Issue:12 Volume:48 Page:1081-1101
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Yadav Manasi¹^ORCID,Abdalla Mohnad²^ORCID,Madhavi Maddala³^ORCID,Chopra Ishita¹⁴^ORCID,Bhrdwaj Anushka¹⁵^ORCID,Soni Lovely¹^ORCID,Shaheen Uzma¹^ORCID,Prajapati Leena¹^ORCID,Sharma Megha¹^ORCID,Sikarwar Mayank Singh¹^ORCID,Albogami Sarah⁶^ORCID,Hussain Tajamul⁷⁸^ORCID,Nayarisseri Anuraj¹⁴⁷⁵^ORCID,Singh Sanjeev Kumar⁵^ORCID

Affiliation:

1. In silico Research Laboratory, Eminent Biosciences, Indore, Madhya Pradesh, India

2. Key Laboratory of Chemical Biology (Ministry of Education), Department of Pharmaceutics, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Jinan, Shandong Province, PR People’s Republic of China

3. Department of Zoology, Osmania University, Hyderabad, Telangana State, India

4. Bioinformatics Research Laboratory, LeGene Biosciences Pvt Ltd, Indore, Madhya Pradesh, India

5. Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, India

6. Department of Biotechnology, College of Science, Taif University, Taif, Saudi Arabia

7. Research Chair for Biomedical Applications of Nanomaterials, Biochemistry Department, College of Science, King Saud University, Riyadh, Saudi Arabia

8. Center of Excellence in Biotechnology Research, College of Science, King Saud University, Riyadh, Saudi Arabia

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2022.2068799

Reference193 articles.

1. https://www.who.int/news-room/fact-sheets/detail/cancer.

2. https://seer.cancer.gov/statfacts/html/colorect.html.

3. Gastrointestinal motility disorders in inflammatory bowel diseases

4. EPIDEMIOLOGY OF COLORECTAL CANCER

5. Descriptive epidemiology of colorectal cancer in the United States, 1998–2001

Cited by 6 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. Design and synthesis of novel dithiazole carboxylic acid Derivatives: In vivo and in silico investigation of their Anti-Inflammatory and analgesic effects;Bioorganic Chemistry;2024-03

2. Triazole tethered organosilane based fluorescent sensor as a logic gate operation for selective detection of Sn2+ ions: A potent Cyclooxygenase-2 inhibitor;Journal of Photochemistry and Photobiology A: Chemistry;2024-01

3. Structure-based virtual screening, molecular simulation and free energy calculations of traditional Chinese medicine, ZINC database revealed potent inhibitors of estrogen-receptor α (ERα);Journal of Biomolecular Structure and Dynamics;2023-10-30

4. A Novel Gene Signature Associated with Protein Post-translational Modification to Predict Clinical Outcomes and Therapeutic Responses of Colorectal Cancer;Molecular Biotechnology;2023-08-17

5. Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations;Molecules;2023-03-12