Bibliographic Details
| Title: |
Applications of Computer-aided Approaches to Determine Urease Inhibitory Activities of Flavonoids Analogous. |
| Authors: |
GUPTA, SHEETAL, BAJAJ, AMRITAL V., SOHANI, NEENA |
| Source: |
Oriental Journal of Chemistry; 2018, Vol. 34 Issue 4, p2017-2025, 9p |
| Subject Terms: |
Computer-aided design, Urease, Flavonoids, Bond formation mechanism, Amino acids |
| Abstract: |
The objective of this study was to determine potency of newly synthesized flavonoids ligands against urease enzyme, which take place through strong bond formation between ligands and amino acid of the active site of urease and both metal ions [Ni (II)]. In order to correctly valuate ligands, molecular dynamic simulation was used. Simulation studies revealed scientific information such as perfect bond contribution, percentage contribution of bonds and stability of bonds with variable time length. Afterwards, the analysis of binding free energy and complex stability has been done through the molecular mechanics generalized Born surface area continuum solvation (MM/GBSA) method. Then, the root mean square deviation (RMSD) was used as post-docking scoring approach. Interestingly, compound number 28 was found to be the most potent candidate in terms of anti-urease activity. Study also suggested that further modification of base ligands with electronegative substituents could enhance potency of the potential drug candidates. [ABSTRACT FROM AUTHOR] |
|
Copyright of Oriental Journal of Chemistry is the property of Oriental Journal of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Complementary Index |