ORG-317 Repurposing as a Potential Agonist Targeting TMEM236 in Colorectal Cancer Treatment: Insights from Molecular Dynamics Simulation, Principal Component Analysis, and Free Energy Landscape Study
The downregulation of TMEM236 expression and its constant binding affinity with db05423 during MD simulation suggest that this drug may restore the diminished function and expression of TMEM236. Additionally, it could function as an agonist and can be used for CRC treatment.
Authors
- Shikha Kushwah (ORCID: https://orcid.org/0000-0001-9952-7088)
- Ashutosh Mani (ORCID: https://orcid.org/0000-0002-6795-7718)
- Shruti Shukla̽
- Neha Maurya (ORCID: https://orcid.org/0000-0001-5275-2288)
- Amit Chaudhary (ORCID: https://orcid.org/0000-0002-3079-7239)
- Kavita Patel
Institutions
- Motilal Nehru National Institute of Technology (IN)
- Indian Institute of Technology Bombay (IN)
Publication Details
- Journal
- Current Medicinal Chemistry
- Published
- 2024-12-04
- DOI
- https://doi.org/10.2174/0109298673322888240718104833
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00