Molecular Modelling a Key Method for Potential Therapeutic Drug Discovery

Authors

Omar Karkoutly, The University of Texas Rio Grande Valley
Anupam Dhasmana, The University of Texas Rio Grande ValleyFollow
Vijian Dhevan, The University of Texas Rio Grande Valley
Subhash C. Chauhan, The University of Texas Rio Grande ValleyFollow
Manish Tripathi, The University of Texas Rio Grande Valley

Document Type

Article

Publication Date

6-23-2022

Abstract

The well-defined and characterized 3D crystal structure of a protein is important to explore the topological and physiological features of the protein. The distinguished topography of a protein helps medical chemists design drugs on the basis of the pharmacophoric features of the protein. Structure-based drug discovery, specifically for pathological proteins that cause a higher risk of disease, takes advantage of this fact. Current tools for studying drug-protein interactions include physical, chromatographic, and electrophoretic methods. These techniques can be separated into either non-spectroscopic (equilibrium dialysis, ultrafiltration, ultracentrifugation, etc.) or spectroscopic (Fluorescence spectroscopy, NMR, X-ray diffraction, etc.) methods. These methods, however, can be time-consuming and expensive. On the other hand, in silico methods of analyzing protein-drug interactions, such as docking, molecular simulations, and High-Throughput Virtual Screenings (HTVS), are heavily underutilized by core drug discovery laboratories. These kinds of approaches have a great potential for the mass screening of potential small drugs molecules. Studying protein-drug interactions is of particular importance for understanding how the structural conformation of protein elements affect overall ligand binding affinity. By taking a bioinformatics approach to analyzing drug-protein interactions, the speed with which we identify potential drugs for genetic targets can be greatly increased.

Comments

Copyright notice This work is licensed under Creative Commons Attribution 4.0 License

Recommended Citation

Karkoutly, O., Dhasmana, A., Dhevan, V., Chauhan, S. C., & Tripathi, M. K. (2021). Molecular Modelling a Key Method for Potential Therapeutic Drug Discovery. Biomedical journal of scientific & technical research, 37(3), 29427–29431. https://doi.org/10.26717/BJSTR.2021.37.006000

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Publication Title

Biomedical journal of scientific & technical research

DOI

10.26717/BJSTR.2021.37.006000

Academic Level

faculty