Related Experiment Video
Updated: Feb 13, 2026
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics
Dharmendra K Yadav1, Surendra Kumar2, Saloni2
1College of Pharmacy, Gachon University of Medicine and Science, 191, Hambangmoe-ro, Yeonsu-gu, Incheon, 21936, Republic of Korea. dharmendra30oct@gmail.com.
Abstract:
SIRT6 and COX-2 are oncogenes target that promote the expression of proinflammatory and pro-survival proteins through a signaling pathway, which leads to increased survival and proliferation of tumor cells. However, COX-2 also suppresses skin tumorigenesis and their relationship with SIRT6, making it an interesting target for the discovery of drugs with anti-inflammatory and anti-cancer properties. Herein, we studied the interaction of thieno[3,2-c]pyran analogs and RONS species with SIRT6 and COX-2 through the use of molecular docking and molecular dynamic simulations. Molecular docking studies revealed the importance of hydrophobic and hydrophilic amino acid residues for the stability. The molecular dynamics study examined conformational changes in the enzymes caused by the binding of the substrates and how those changes affected the stability of the protein-drug complex. The average RMSD values of the backbone atoms in compounds 6 and 10 were calculated from 1000 ps to 10000 ps and were found to be 0.13 nm for both compounds. Similarly, the radius of gyration values for compounds 6 and 10 were found to be 1.87 ± 0.03 nm and 1.86 ± 0.02 nm, respectively. The work presented here, will be of great help in lead identification and optimization for early drug discovery.
Insights
This study explores thieno[3,2-c]pyran analogs as potential anti-cancer and anti-inflammatory drugs by examining their interaction with SIRT6 and COX-2 enzymes. Molecular simulations reveal key binding interactions, aiding in drug discovery.
Area of Science:
- Biochemistry
- Pharmacology
- Computational Chemistry
Background:
- SIRT6 and COX-2 are implicated in tumor cell proliferation and survival.
- The complex relationship between SIRT6 and COX-2 presents an opportunity for developing anti-cancer and anti-inflammatory agents.
Purpose of the Study:
- To investigate the interaction of thieno[3,2-c]pyran analogs with SIRT6 and COX-2.
- To utilize molecular docking and dynamics simulations to understand binding mechanisms and stability.
Main Methods:
- Molecular docking was employed to identify binding interactions with amino acid residues.
- Molecular dynamics simulations were performed to analyze conformational changes and complex stability.
- Root Mean Square Deviation (RMSD) and radius of gyration were calculated for key compounds.
Main Results:
- Docking studies highlighted the significance of hydrophobic and hydrophilic interactions for enzyme stability.
- Molecular dynamics simulations revealed enzyme conformational changes upon substrate binding.
- Compounds 6 and 10 exhibited stable interactions with calculated RMSD of 0.13 nm and gyration radii of approximately 1.87 nm.
Conclusions:
- The thieno[3,2-c]pyran analogs show promise as potential drug leads.
- Computational methods provide valuable insights for lead identification and optimization in drug discovery.
Related Concept Videos
02:00Molecular Models
02:35Molecular Orbital Theory I
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
03:51Molecular Orbital Theory II
03:00Molecular Chaperones and Protein Folding
The...
03:07Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy