Article ; Online: Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach.
Journal of computational chemistry
2023 Volume 45, Issue 10, Page(s) 622–632
Abstract: Pyrazinamide, an antituberculosis but documented toxic drug, is subjected to computational investigation along with the metal complexes via a DFT approach to predict the structure-activity and structure-toxicity relationship. 6-31G(d,p) basis set was ... ...
| Abstract | Pyrazinamide, an antituberculosis but documented toxic drug, is subjected to computational investigation along with the metal complexes via a DFT approach to predict the structure-activity and structure-toxicity relationship. 6-31G(d,p) basis set was used for Zn, Ni, Mn, Fe, and Co, while the SDD basis set was applied to Cu, Cr, Cd, and Hg. Several reactivity parameters and charge distribution were calculated and the reactivity profile was estimated. The complexes were found to be soft and polarizable which could be responsible for their binding with bacterial targets to inhibit their growth. In contrast, pyrazinamide which is found to be hard among all is susceptible to being toxic. Moreover, the electronegative nature of the complexes can endow them with a better antibacterial effect. Since metal complexes have been found to be less toxic and more biologically interactive by computational methods, they can be employed as potent drugs for the cure of tuberculosis. |
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| MeSH term(s) | Pyrazinamide/pharmacology ; Coordination Complexes/pharmacology ; Mercury ; Anti-Bacterial Agents |
| Chemical Substances | Pyrazinamide (2KNI5N06TI) ; Coordination Complexes ; Mercury (FXS1BY2PGL) ; Anti-Bacterial Agents |
| Language | English |
| Publishing date | 2023-12-08 |
| Publishing country | United States |
| Document type | Journal Article |
| ZDB-ID | 1479181-X |
| ISSN | 1096-987X ; 0192-8651 |
| ISSN (online) | 1096-987X |
| ISSN | 0192-8651 |
| DOI | 10.1002/jcc.27273 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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